A1B27
Summary
| Name: | (3S)-1-{(1R,2S)-2-[(methylsulfanyl)methyl]cyclopropane-1-carbonyl}piperidine-3-carboxamide |
| Formula: | C12 H20 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 256.364 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-1-{(1R,2S)-2-[(methylsulfanyl)methyl]cyclopropane-1-carbonyl}piperidine-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-1-[(1~{S},2~{R})-2-(methylsulfanylmethyl)cyclopropyl]carbonylpiperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(C1CC1CSC)N1CCCC(C1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C12H20N2O2S/c1-17-7-9-5-10(9)12(16)14-4-2-3-8(6-14)11(13)15/h8-10H,2-7H2,1H3,(H2,13,15)/t8-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.06 | JJJYSLKCPGSMLG-IVZWLZJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSC[C@@H]1C[C@@H]1C(=O)N2CCC[C@@H](C2)C(N)=O |
| SMILES | CACTVS | 3.385 | CSC[CH]1C[CH]1C(=O)N2CCC[CH](C2)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSC[C@@H]1C[C@@H]1C(=O)N2CCC[C@@H](C2)C(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSCC1CC1C(=O)N2CCCC(C2)C(=O)N |
