A1CHB
Summary
| Name: | N-{5-[(R)-amino(hydroxy)(methyl)-lambda~4~-sulfanyl]-4-methyl-1,3-thiazol-2-yl}-2-(2',5'-difluoro[1,1'-biphenyl]-4-yl)-N-methylacetamide |
| Formula: | C20 H21 F2 N3 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 437.526 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{5-[(R)-amino(hydroxy)(methyl)-lambda~4~-sulfanyl]-4-methyl-1,3-thiazol-2-yl}-2-(2',5'-difluoro[1,1'-biphenyl]-4-yl)-N-methylacetamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[5-(azanyl-methyl-oxidanyl-$l^{4}-sulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[4-[2,5-bis(fluoranyl)phenyl]phenyl]-~{N}-methyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1nc(sc1S(C)(N)O)N(C)C(=O)Cc1ccc(cc1)c1cc(F)ccc1F |
| InChI | InChI | 1.06 | InChI=1S/C20H21F2N3O2S2/c1-12-19(29(3,23)27)28-20(24-12)25(2)18(26)10-13-4-6-14(7-5-13)16-11-15(21)8-9-17(16)22/h4-9,11,27H,10,23H2,1-3H3 |
| InChIKey | InChI | 1.06 | XMZIBPDSCWYNDP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C(=O)Cc1ccc(cc1)c2cc(F)ccc2F)c3sc(c(C)n3)[S@](C)(N)O |
| SMILES | CACTVS | 3.385 | CN(C(=O)Cc1ccc(cc1)c2cc(F)ccc2F)c3sc(c(C)n3)[S](C)(N)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(sc(n1)N(C)C(=O)Cc2ccc(cc2)c3cc(ccc3F)F)[S@@](C)(N)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(sc(n1)N(C)C(=O)Cc2ccc(cc2)c3cc(ccc3F)F)S(C)(N)O |
