0KU
Summary
| Name: | N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide |
| Formula: | C19 H23 Cl N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 422.929 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide |
| OpenEye OEToolkits | 1.7.6 | N-(4-chlorophenyl)-N'-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]ethanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(c1nc(c(s1)CO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C19H23ClN4O3S/c1-11-15(10-25)28-19(22-11)16(14-4-2-3-9-21-14)24-18(27)17(26)23-13-7-5-12(20)6-8-13/h5-8,14,16,21,25H,2-4,9-10H2,1H3,(H,23,26)(H,24,27)/t14-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | XEDSYSDQIUMILN-HOCLYGCPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1nc(sc1CO)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]3CCCCN3 |
| SMILES | CACTVS | 3.370 | Cc1nc(sc1CO)[CH](NC(=O)C(=O)Nc2ccc(Cl)cc2)[CH]3CCCCN3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(sc(n1)[C@H]([C@@H]2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(sc(n1)C(C2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CO |
