| CAS Number | 1191901-07-1 |
| Catalog Number | AG000IAY(AGN-PC-0WAJPC) |
| Chemical Name | 1-Piperazinecarboxylic acid, 4-benzo[b]thien-4-yl-, 1,1-dimethylethyl ester |
| IUPAC Name | tert-butyl 4-(1-benzothiophen-4-yl)piperazine-1-carboxylate |
| InChI | InChI=1S/C17H22N2O2S/c1-17(2,3)21-16(20)19-10-8-18(9-11-19)14-5-4-6-15-13(14)7-12-22-15/h4-7,12H,8-11H2,1-3H3 |
| InChI Key | CCKKZUUXAAEVRO-UHFFFAOYSA-N |
| MDL Number | MFCD27918709 |
| Molecular Formula | C17H22N2O2S |
| Molecular Weight | 318.4338 |
| SMILES | O=C(N1CCN(C2=C(C=CS3)C3=CC=C2)CC1)OC(C)(C)C |
| Synonyms | 1191901-07-1,
tert-butyl 4-(benzo[b]thiophen-4-yl)piperazine-1-carboxylate,
tert-butyl 4-(1-benzothiophen-4-yl)piperazine-1-carboxylate,
1-Piperazinecarboxylic acid, 4-benzo[b]thien-4-yl-, 1,1-dimethylethyl ester,
1-piperazinecarboxylic acid,4-benzo[b]thien-4-yl-,1,1-dimethylethyl ester,
SCHEMBL17996847,
CCKKZUUXAAEVRO-UHFFFAOYSA-N,
MFCD27918709,
ZINC89195274,
AKOS027327385,
DA-47480,
FT-0705104,
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| Complexity | 402 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 318.14g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 318.435g/mol |
| Monoisotopic Mass | 318.14g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 61A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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Certificate of Analysis
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