S7R
概要
| 表記: | ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-[(4-chlorophenyl)amino]piperidine-4-carboxamide |
| 組成式: | C23 H24 Cl N5 O S |
| 電荷: | 0 |
| 化学式量: | 453.988 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-[(4-chlorophenyl)amino]piperidine-4-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C23H24ClN5OS/c24-17-4-6-18(7-5-17)29-23(8-10-27-11-9-23)22(30)28-19-3-1-2-15(12-19)16-13-20(21(25)26)31-14-16/h1-7,12-14,27,29H,8-11H2,(H3,25,26)(H,28,30) |
| InChIKey | InChI | 1.06 | NWVQLOGJVFRATP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Nc4ccc(Cl)cc4)c2 |
| SMILES | CACTVS | 3.385 | NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Nc4ccc(Cl)cc4)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCNCC3)Nc4ccc(cc4)Cl)/N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)C2(CCNCC2)Nc3ccc(cc3)Cl)c4cc(sc4)C(=N)N |
