0KW
Summary
Name: | N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide |
Formula: | C20 H25 Cl N4 O3 S |
Formal charge: | 0 |
Formula weight: | 436.956 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide |
OpenEye OEToolkits | 1.7.6 | N-(4-chlorophenyl)-N'-[(S)-[5-(2-hydroxyethyl)-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)CCO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3 |
InChI | InChI | 1.03 | InChI=1S/C20H25ClN4O3S/c1-12-16(9-11-26)29-20(23-12)17(15-4-2-3-10-22-15)25-19(28)18(27)24-14-7-5-13(21)6-8-14/h5-8,15,17,22,26H,2-4,9-11H2,1H3,(H,24,27)(H,25,28)/t15-,17-/m0/s1 |
InChIKey | InChI | 1.03 | CXKXTRRHRJSSBG-RDJZCZTQSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1nc(sc1CCO)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]3CCCCN3 |
SMILES | CACTVS | 3.370 | Cc1nc(sc1CCO)[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)CCO |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(sc(n1)C(C2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CCO |