9YS
Summary
| Name: | 6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide |
| Formula: | C23 H23 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 433.526 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 6-(1,3-benzothiazol-6-ylamino)-~{N}-methyl-4-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(Cc1ccccc1)(CO)Nc2c(cnc(c2)Nc3cc4scnc4cc3)C(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C23H23N5O2S/c1-24-23(30)18-12-25-22(28-16-7-8-19-21(10-16)31-14-26-19)11-20(18)27-17(13-29)9-15-5-3-2-4-6-15/h2-8,10-12,14,17,29H,9,13H2,1H3,(H,24,30)(H2,25,27,28)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | MPNICXIXNBEDOD-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc4ccccc4 |
| SMILES | CACTVS | 3.385 | CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[CH](CO)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CNC(=O)c1cnc(cc1N[C@@H](Cc2ccccc2)CO)Nc3ccc4c(c3)scn4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CNC(=O)c1cnc(cc1NC(Cc2ccccc2)CO)Nc3ccc4c(c3)scn4 |
