90E
概要
| 表記: | 2-[[3-[[(4~{R})-3,3-bis(fluoranyl)piperidin-4-yl]carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide |
| 組成式: | C23 H22 Cl F2 N5 O2 S |
| 電荷: | 0 |
| 化学式量: | 505.968 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 | 2.0.6 | 2-[[3-[[(4~{R})-3,3-bis(fluoranyl)piperidin-4-yl]carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-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 | 1.03 | InChI=1S/C23H22ClF2N5O2S/c1-13-4-2-7-16(24)19(13)31-21(33)17-11-28-22(34-17)29-15-6-3-5-14(10-15)20(32)30-18-8-9-27-12-23(18,25)26/h2-7,10-11,18,27H,8-9,12H2,1H3,(H,28,29)(H,30,32)(H,31,33)/t18-/m1/s1 |
| InChIKey | InChI | 1.03 | HZPGXKUXZFAZJJ-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@@H]4CCNCC4(F)F)nc2 |
| SMILES | CACTVS | 3.385 | Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CCNCC4(F)F)nc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N[C@@H]4CCNCC4(F)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNCC4(F)F)Cl |
