3TQ
Summary
| Name: | N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide |
| Formula: | C24 H29 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 439.57 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide |
| OpenEye OEToolkits | 1.9.2 | N-[[4-[1-(2-methylpropyl)piperidin-4-yl]sulfinylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(c1ccc(cc1)CNC(=O)c3oc2cnccc2c3)C4CCN(CC(C)C)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C24H29N3O3S/c1-17(2)16-27-11-8-21(9-12-27)31(29)20-5-3-18(4-6-20)14-26-24(28)22-13-19-7-10-25-15-23(19)30-22/h3-7,10,13,15,17,21H,8-9,11-12,14,16H2,1-2H3,(H,26,28)/t31-/m1/s1 |
| InChIKey | InChI | 1.03 | CIUHVWRNTOWXDH-WJOKGBTCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CN1CCC(CC1)[S@](=O)c2ccc(CNC(=O)c3oc4cnccc4c3)cc2 |
| SMILES | CACTVS | 3.385 | CC(C)CN1CCC(CC1)[S](=O)c2ccc(CNC(=O)c3oc4cnccc4c3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)CN1CCC(CC1)S(=O)c2ccc(cc2)CNC(=O)c3cc4ccncc4o3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)CN1CCC(CC1)S(=O)c2ccc(cc2)CNC(=O)c3cc4ccncc4o3 |
