A1AAV
Summary
| Name: | N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide |
| Synonyms: | TNG908 |
| Formula: | C21 H23 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 409.505 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(6-azanyl-5-methyl-pyridin-3-yl)-2-[(2~{R},5~{S})-2-(1,3-benzothiazol-5-yl)-5-methyl-piperidin-1-yl]-2-oxidanylidene-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1cc(cnc1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2ncsc2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C21H23N5O2S/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27)/t12-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | NXXBDYHMHHINFC-YVEFUNNKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4scnc4c3 |
| SMILES | CACTVS | 3.385 | C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4scnc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](CC[C@@H]2c3ccc4c(c3)ncs4)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccc4c(c3)ncs4)C |
