| CAS Number | 1997387-43-5 |
| Catalog Number | AG01EOCD(AGN-PC-3H46BO) |
| Chemical Name | N-[(2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(1S)-1-methyl-2-(3-thienyl)ethyl]urea |
| IUPAC Name | 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea |
| InChI | InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1 |
| InChI Key | MEDBIJOVZJEMBI-YOEHRIQHSA-N |
| MDL Number | MFCD30802176 |
| Molecular Formula | C19H27N3O2S |
| Molecular Weight | 361.5016 |
| SMILES | C([C@@H](CNC(N[C@H](CC=1C=CSC1)C)=O)N(C)C)C2=CC=C(O)C=C2 |
| Synonyms | PZM21,
PZM-21,
1997387-43-5,
1-((S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl)-3-((S)-1-(thiophen-3-yl)propan-2-yl)urea,
GTPL9286,
SCHEMBL18374504,
BCP29120,
AKOS032960492,
ZINC642814910,
ACN-053854,
CS-6424,
HY-101386,
J3.662.604F,
(S,S)-21 [PMID: 27533032],
(S,S)-1-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea,
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea,
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| Complexity | 400 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 361.182g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 361.504g/mol |
| Monoisotopic Mass | 361.182g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 92.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
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