AG000GAY

115103-54-3 | 3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, (3R)-

AG000GAY

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CAS Number	115103-54-3
Catalog Number	AG000GAY(AGN-PC-0P74NH)
Chemical Name	3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, (3R)-
IUPAC Name	(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
InChI	InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1
InChI Key	PBJUNZJWGZTSKL-MRXNPFEDSA-N
MDL Number	MFCD00865317
Molecular Formula	C20H25NO2S2
Molecular Weight	375.5480
SMILES	CC1=C(/C(/C2=C(C)C=CS2)=C/CCN2C[C@H](C(O)=O)CCC2)SC=C1
UNII	Z80I64HMNP
Synonyms	(R)-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-3-piperidinecarboxylic acid, hydrochloride, Gabitril, N-(4,4-di(3-methylthien-2-yl)but-3-enyl)nipecotic acid, NO 328, NO 329, NO-328, NO-329, tiagabine, Tiagabine Hydrochloride, tiagabine, (S)-isomer, tiagabine, 115103-54-3, Gabitril, Tiagabinum, Tiagabina, (R)-Tiagabine, Tiagabinum [INN-Latin], Tiagabina [INN-Spanish], Tiagabine [INN:BAN], Tiagabine [INN], Abbott-70569, UNII-Z80I64HMNP, Tiagabine (INN), ABBOTT-70569-1, Gabitril (TN), CHEMBL1027, Z80I64HMNP, ABT-569, CHEBI:9586, NO-328, (-)-(R)-1-(4,4-Bis(3-methyl-2-thienyl)-3-butenyl)nipecotic acid, NO328, A-70569-1, (R)-1-(4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl)piperidine-3-carboxylic acid, Gabatril, NO050328, NO 329, (3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]piperidine-3-carboxylic acid, NO-329, (-)-(r)-1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]nipecotic acid, [3H]tiagabine, (-)-(R)-1-[4,4-Bis(3-methyl-2-thienyl)-3butenyl]nipecotic acid hydrochloride, (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid, 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (R)-, TGB, NCGC00164626-01, NO 328, C20H25NO2S2, HSDB 7527, (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid, (R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)piperidine-3-carboxylic acid hydrochloride, NO 050328, AC1L1TNE, SCHEMBL34653, BIDD:GT0018, AC1Q5R43, GTPL4685, GTPL4818, DTXSID5023663, PBJUNZJWGZTSKL-MRXNPFEDSA-N, HY-B0696, ZINC3831531, BDBM50039251, BDBM50368628, s4675, NO050328;NO328;TGB, AKOS016011165, AC-7048, AN-9377, API0009125, CS-2936, DB00906, AJ-45795, CC-35052, AX8154081, LS-114651, FT-0631075, C07503, D08588, EN300-222195, 103T543, C-21249, BRD-K60160658-003-08-8, (R)-(-)-1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]nipecotic acid, (r)-n-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]nipecotic acid, (3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-enyl]piperidine-3-carboxylic acid, (R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)piperidine-3-carboxylic acid, (R)-1-[4,4-Bis-(3-methyl-thiophen-2-yl)-but-3-enyl]-piperidine-3-carboxylic acid, (S)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)piperidine-3-carboxylic acid, 1-[4,4-Bis-(3-methyl-4,5-dihydro-thiophen-2-yl)-but-3-enyl]-piperidine-3-carboxylic acid, 3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, (3R)-, (R)-1-[4,4-Bis-(3-methyl-thiophen-2-yl)-but-3-enyl]-piperidine-3-carboxylic acid; hydrochloride, 1-[4,4-Bis-(3-methyl-thiophen-2-yl)-but-3-enyl]-piperidine-3-carboxylic acid; hydrochloride, Tiagabine hydrochloride, TIAGABINE HCl, tiagabine, (S)-isomer, Abbott-70569.1, D0C1XB, D0ED7U, CID60648, NNC-05-0328, C20-H25-N-O2-S2, CS-O-02469, NO-05-0328, 2070B, N-(4,4-di(3-methylthien-2-yl)but-3-enyl)nipecotic acid, C059205, D000078308, (3R)-1-[4,4-Bis(3-methyl-2-thienyl)-3-buten-1-yl]-3-piperidinecarboxylic acid, (R)-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-3-piperidinecarboxylic acid, hydrochloride, 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl)-, (3R)-, 109857-64-9,

Complexity	474
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	375.133g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	375.545g/mol
Monoisotopic Mass	375.133g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	97A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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