3ZM
Summary
| Name: | 5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole-2-carboxamide |
| Formula: | C22 H25 Cl N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 444.978 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole-2-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 5-(4-chlorophenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2R)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(c1nc(c(s1)CO)C)C2NCCCC2)c4ccc(c3ccc(Cl)cc3)n4 |
| InChI | InChI | 1.03 | InChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29)/t17-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | FITIBROTOQOZHT-XLIONFOSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(sc1CO)[C@@H](NC(=O)c2[nH]c(cc2)c3ccc(Cl)cc3)[C@H]4CCCCN4 |
| SMILES | CACTVS | 3.385 | Cc1nc(sc1CO)[CH](NC(=O)c2[nH]c(cc2)c3ccc(Cl)cc3)[CH]4CCCCN4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(sc(n1)[C@H]([C@H]2CCCCN2)NC(=O)c3ccc([nH]3)c4ccc(cc4)Cl)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(sc(n1)C(C2CCCCN2)NC(=O)c3ccc([nH]3)c4ccc(cc4)Cl)CO |
