A1MDB
Summary
| Name: | 3-[[[(1~{R},3~{S})-3-(1,3-thiazol-2-ylcarbamoyl)cyclohexyl]amino]methyl]benzamide |
| Formula: | C18 H22 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 358.458 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[[(1~{R},3~{S})-3-(1,3-thiazol-2-ylcarbamoyl)cyclohexyl]amino]methyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H22N4O2S/c19-16(23)13-4-1-3-12(9-13)11-21-15-6-2-5-14(10-15)17(24)22-18-20-7-8-25-18/h1,3-4,7-9,14-15,21H,2,5-6,10-11H2,(H2,19,23)(H,20,22,24)/t14-,15+/m0/s1 |
| InChIKey | InChI | 1.06 | IQLRBEZTUOTUQI-LSDHHAIUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1cccc(CN[C@@H]2CCC[C@@H](C2)C(=O)Nc3sccn3)c1 |
| SMILES | CACTVS | 3.385 | NC(=O)c1cccc(CN[CH]2CCC[CH](C2)C(=O)Nc3sccn3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)N)CN[C@@H]2CCC[C@@H](C2)C(=O)Nc3nccs3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)N)CNC2CCCC(C2)C(=O)Nc3nccs3 |
