A1CRK
Summary
| Name: | {(2S,3aS,7aS)-1-[(1R,2R)-2-phenylcyclopropane-1-carbonyl]octahydro-1H-indol-2-yl}(1,3-thiazolidin-3-yl)methanone |
| Formula: | C22 H28 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 384.535 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | {(2S,3aS,7aS)-1-[(1R,2R)-2-phenylcyclopropane-1-carbonyl]octahydro-1H-indol-2-yl}(1,3-thiazolidin-3-yl)methanone |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{S},3~{a}~{S},7~{a}~{S})-2-(1,3-thiazolidin-3-ylcarbonyl)-2,3,3~{a},4,5,6,7,7~{a}-octahydroindol-1-yl]-[(1~{R},2~{R})-2-phenylcyclopropyl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(C1CC2CCCCC2N1C(=O)C1CC1c1ccccc1)N1CCSC1 |
| InChI | InChI | 1.06 | InChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17-,18+,19-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | NXSXRIHXEQSYEZ-KNJMJIDISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]3C[C@H]3c4ccccc4)N5CCSC5 |
| SMILES | CACTVS | 3.385 | O=C([CH]1C[CH]2CCCC[CH]2N1C(=O)[CH]3C[CH]3c4ccccc4)N5CCSC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)[C@@H]2C[C@H]2C(=O)N3[C@H]4CCCC[C@H]4C[C@H]3C(=O)N5CCSC5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C2CC2C(=O)N3C4CCCCC4CC3C(=O)N5CCSC5 |
