ZBS
Summary
| Name: | 2-phenyl-~{N}-[5-[(1~{S},3~{S})-3-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamide |
| Formula: | C26 H26 N6 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 518.654 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | 2-phenyl-~{N}-[5-[(1~{S},3~{S})-3-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H26N6O2S2/c33-21(14-17-8-3-1-4-9-17)27-25-31-29-23(35-25)19-12-7-13-20(16-19)24-30-32-26(36-24)28-22(34)15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,27,31,33)(H,28,32,34)/t19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | CZRVPWLXPUBTMI-PMACEKPBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(Cc1ccccc1)Nc2sc(nn2)[C@H]3CCC[C@@H](C3)c4sc(NC(=O)Cc5ccccc5)nn4 |
| SMILES | CACTVS | 3.385 | O=C(Cc1ccccc1)Nc2sc(nn2)[CH]3CCC[CH](C3)c4sc(NC(=O)Cc5ccccc5)nn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1ccc(cc1)CC(=O)Nc2nnc(s2)[C@H]3CCC[C@@H](C3)c4nnc(s4)NC(=O)Cc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1ccc(cc1)CC(=O)Nc2nnc(s2)C3CCCC(C3)c4nnc(s4)NC(=O)Cc5ccccc5 |
