90B
概要
| 表記: | 2-[[3-bromanyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide |
| 組成式: | C23 H23 Br Cl N5 O2 S |
| 電荷: | 0 |
| 化学式量: | 548.883 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-bromanyl-5-(piperidin-4-ylcarbamoyl)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/C23H23BrClN5O2S/c1-13-3-2-4-18(25)20(13)30-22(32)19-12-27-23(33-19)29-17-10-14(9-15(24)11-17)21(31)28-16-5-7-26-8-6-16/h2-4,9-12,16,26H,5-8H2,1H3,(H,27,29)(H,28,31)(H,30,32) |
| InChIKey | InChI | 1.03 | QPHLKSOMHMCVPZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(Br)cc(c3)C(=O)NC4CCNCC4)nc2 |
| SMILES | CACTVS | 3.385 | Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(Br)cc(c3)C(=O)NC4CCNCC4)nc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)Br)C(=O)NC4CCNCC4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)Br)C(=O)NC4CCNCC4)Cl |
