R7S
Summary
| Name: | 6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide |
| Formula: | C21 H24 F N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 429.511 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(O)(C)C(F)CNC(=O)c4c(NC1CC1)cc(Nc3ccc2ncsc2c3)nc4 |
| InChI | InChI | 1.03 | InChI=1S/C21H24FN5O2S/c1-21(2,29)18(22)10-24-20(28)14-9-23-19(8-16(14)26-12-3-4-12)27-13-5-6-15-17(7-13)30-11-25-15/h5-9,11-12,18,29H,3-4,10H2,1-2H3,(H,24,28)(H2,23,26,27)/t18-/m1/s1 |
| InChIKey | InChI | 1.03 | SHENXRCDBJGWNU-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4 |
| SMILES | CACTVS | 3.385 | CC(C)(O)[CH](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C(CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O |
