7AE
概要
| 表記: | N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide |
| 組成式: | C22 H26 N6 O5 S2 |
| 電荷: | 0 |
| 化学式量: | 518.609 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 | N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[2-[4-[(2~{S})-4-methylsulfonylmorpholin-2-yl]-1,3-thiazol-2-yl]-4-morpholin-4-yl-phenyl]-1~{H}-imidazole-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 | 12.01 | C1N(S(C)(=O)=O)CC(OC1)c2csc(n2)c3c(ccc(c3)N4CCOCC4)NC(c5nccn5)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H26N6O5S2/c1-35(30,31)28-8-11-33-19(13-28)18-14-34-22(26-18)16-12-15(27-6-9-32-10-7-27)2-3-17(16)25-21(29)20-23-4-5-24-20/h2-5,12,14,19H,6-11,13H2,1H3,(H,23,24)(H,25,29)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | WWTNLDQWEKRXNB-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3cc(ccc3NC(=O)c4[nH]ccn4)N5CCOCC5 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N1CCO[CH](C1)c2csc(n2)c3cc(ccc3NC(=O)c4[nH]ccn4)N5CCOCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3cc(ccc3NC(=O)c4[nH]ccn4)N5CCOCC5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)N1CCOC(C1)c2csc(n2)c3cc(ccc3NC(=O)c4[nH]ccn4)N5CCOCC5 |
