1A9
Summary
| Name: | 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide |
| Formula: | C22 H25 N3 O4 S3 |
| Formal charge: | 0 |
| Formula weight: | 491.647 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide |
| OpenEye OEToolkits | 1.7.6 | 3-cyclohexyl-N-[3-(2-oxidanylidene-3H-1,3-thiazol-4-yl)-5-(thiophen-2-ylsulfonylamino)phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C4SC=C(c3cc(NS(=O)(=O)c1sccc1)cc(NC(=O)CCC2CCCCC2)c3)N4 |
| InChI | InChI | 1.03 | InChI=1S/C22H25N3O4S3/c26-20(9-8-15-5-2-1-3-6-15)23-17-11-16(19-14-31-22(27)24-19)12-18(13-17)25-32(28,29)21-7-4-10-30-21/h4,7,10-15,25H,1-3,5-6,8-9H2,(H,23,26)(H,24,27) |
| InChIKey | InChI | 1.03 | WAUBHBSWJBQJEK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O=C(CCC1CCCCC1)Nc2cc(N[S](=O)(=O)c3sccc3)cc(c2)C4=CSC(=O)N4 |
| SMILES | CACTVS | 3.370 | O=C(CCC1CCCCC1)Nc2cc(N[S](=O)(=O)c3sccc3)cc(c2)C4=CSC(=O)N4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(sc1)S(=O)(=O)Nc2cc(cc(c2)NC(=O)CCC3CCCCC3)C4=CSC(=O)N4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(sc1)S(=O)(=O)Nc2cc(cc(c2)NC(=O)CCC3CCCCC3)C4=CSC(=O)N4 |
