XHX
概要
| 表記: | 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide |
| 組成式: | C17 H20 N4 O S |
| 電荷: | 0 |
| 化学式量: | 328.432 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide |
| OpenEye OEToolkits | 2.0.7 | 3-[(1~{R},2~{S})-2-(cyclobutylamino)cyclopropyl]-~{N}-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide |
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 | 12.01 | Cc1nnc(NC(=O)c2cccc(c2)C2CC2NC2CCC2)s1 |
| InChI | InChI | 1.06 | InChI=1S/C17H20N4OS/c1-10-20-21-17(23-10)19-16(22)12-5-2-4-11(8-12)14-9-15(14)18-13-6-3-7-13/h2,4-5,8,13-15,18H,3,6-7,9H2,1H3,(H,19,21,22)/t14-,15+/m1/s1 |
| InChIKey | InChI | 1.06 | HQRYNOVKRKLADI-CABCVRRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc(NC(=O)c2cccc(c2)[C@H]3C[C@@H]3NC4CCC4)nn1 |
| SMILES | CACTVS | 3.385 | Cc1sc(NC(=O)c2cccc(c2)[CH]3C[CH]3NC4CCC4)nn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nnc(s1)NC(=O)c2cccc(c2)[C@H]3C[C@@H]3NC4CCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nnc(s1)NC(=O)c2cccc(c2)C3CC3NC4CCC4 |
