A1B55
Summary
| Name: | (3S)-N~1~-[2-methoxy-6-(propylsulfanyl)phenyl]piperidine-1,3-dicarboxamide |
| Formula: | C17 H25 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 351.464 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N~1~-[2-methoxy-6-(propylsulfanyl)phenyl]piperidine-1,3-dicarboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}1-(2-methoxy-6-propylsulfanyl-phenyl)piperidine-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1c(OC)cccc1SCCC)N1CCCC(C1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C17H25N3O3S/c1-3-10-24-14-8-4-7-13(23-2)15(14)19-17(22)20-9-5-6-12(11-20)16(18)21/h4,7-8,12H,3,5-6,9-11H2,1-2H3,(H2,18,21)(H,19,22)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | HVGDXHLIMOIPFU-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCSc1cccc(OC)c1NC(=O)N2CCC[C@@H](C2)C(N)=O |
| SMILES | CACTVS | 3.385 | CCCSc1cccc(OC)c1NC(=O)N2CCC[CH](C2)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCCSc1cccc(c1NC(=O)N2CCC[C@@H](C2)C(=O)N)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCSc1cccc(c1NC(=O)N2CCCC(C2)C(=O)N)OC |
