A1B3U
Summary
| Name: | (3S)-N~1~-[4-(methylsulfanyl)pyridin-3-yl]piperidine-1,3-dicarboxamide |
| Formula: | C13 H18 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 294.373 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N~1~-[4-(methylsulfanyl)pyridin-3-yl]piperidine-1,3-dicarboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}1-(4-methylsulfanylpyridin-3-yl)piperidine-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1cnccc1SC)N1CCCC(C1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C13H18N4O2S/c1-20-11-4-5-15-7-10(11)16-13(19)17-6-2-3-9(8-17)12(14)18/h4-5,7,9H,2-3,6,8H2,1H3,(H2,14,18)(H,16,19)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | BIZUKHNXHJNAGE-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccncc1NC(=O)N2CCC[C@@H](C2)C(N)=O |
| SMILES | CACTVS | 3.385 | CSc1ccncc1NC(=O)N2CCC[CH](C2)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1ccncc1NC(=O)N2CCC[C@@H](C2)C(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccncc1NC(=O)N2CCCC(C2)C(=O)N |
