F1J
概要
| 表記: | (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide |
| 別名: | 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(2-mercapto-ethyl)-amide |
| 組成式: | C14 H20 F N3 O S |
| 電荷: | 0 |
| 化学式量: | 297.392 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (2S,4R)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-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 |
| SMILES | ACDLabs | 10.04 | Fc1ccc(cc1)CN2CC(NCC2)C(=O)NCCS |
| SMILES_CANONICAL | CACTVS | 3.341 | Fc1ccc(CN2CCN[C@@H](C2)C(=O)NCCS)cc1 |
| SMILES | CACTVS | 3.341 | Fc1ccc(CN2CCN[CH](C2)C(=O)NCCS)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[N@@]2CCN[C@@H](C2)C(=O)NCCS)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CN2CCNC(C2)C(=O)NCCS)F |
| InChI | InChI | 1.03 | InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | CEXXKSSFAKABEN-ZDUSSCGKSA-N |
