A1BV4
Summary
| Name: | N-(4-amino-1H-pyrazolo[4,3-c]pyridin-7-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide |
| Formula: | C21 H21 N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 435.502 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(4-amino-1H-pyrazolo[4,3-c]pyridin-7-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-(4-azanyl-1~{H}-pyrazolo[4,3-c]pyridin-7-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 | 14.52 | Nc1ncc(NC(=O)C(=O)N2CC(C)CCC2c2cc3ncsc3cc2)c2[NH]ncc21 |
| InChI | InChI | 1.06 | InChI=1S/C21H21N7O2S/c1-11-2-4-16(12-3-5-17-14(6-12)24-10-31-17)28(9-11)21(30)20(29)26-15-8-23-19(22)13-7-25-27-18(13)15/h3,5-8,10-11,16H,2,4,9H2,1H3,(H2,22,23)(H,25,27)(H,26,29)/t11-,16+/m0/s1 |
| InChIKey | InChI | 1.06 | JVFAOCFMASFRKM-MEDUHNTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)c4ccc5scnc5c4 |
| SMILES | CACTVS | 3.385 | C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)c4ccc5scnc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N)c4ccc5c(c4)ncs5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CCC(N(C1)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N)c4ccc5c(c4)ncs5 |
