A1B7E
Summary
| Name: | N-(cyclohexylmethyl)-2-[(5-{[(1R)-1-phenylpropyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide |
| Formula: | C20 H28 N4 O S2 |
| Formal charge: | 0 |
| Formula weight: | 404.593 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(cyclohexylmethyl)-2-[(5-{[(1R)-1-phenylpropyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-(cyclohexylmethyl)-2-[[5-[[(1~{R})-1-phenylpropyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(CSc1nnc(NC(CC)c2ccccc2)s1)NCC1CCCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C20H28N4OS2/c1-2-17(16-11-7-4-8-12-16)22-19-23-24-20(27-19)26-14-18(25)21-13-15-9-5-3-6-10-15/h4,7-8,11-12,15,17H,2-3,5-6,9-10,13-14H2,1H3,(H,21,25)(H,22,23)/t17-/m1/s1 |
| InChIKey | InChI | 1.06 | HTAOPHYTYWYDAU-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](Nc1sc(SCC(=O)NCC2CCCCC2)nn1)c3ccccc3 |
| SMILES | CACTVS | 3.385 | CC[CH](Nc1sc(SCC(=O)NCC2CCCCC2)nn1)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC[C@H](c1ccccc1)Nc2nnc(s2)SCC(=O)NCC3CCCCC3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(c1ccccc1)Nc2nnc(s2)SCC(=O)NCC3CCCCC3 |
