W99
Summary
| Name: | [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone |
| Formula: | C18 H21 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 359.443 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3~{R},5~{S})-3,5-dimethylpiperidin-1-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H21N3O3S/c1-11-5-12(2)8-21(7-11)17(22)14-9-25-18(20-14)19-13-3-4-15-16(6-13)24-10-23-15/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,19,20)/t11-,12+ |
| InChIKey | InChI | 1.03 | UBMOUBBRNPNZPM-TXEJJXNPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C[C@H](C)CN(C1)C(=O)c2csc(Nc3ccc4OCOc4c3)n2 |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](C)CN(C1)C(=O)c2csc(Nc3ccc4OCOc4c3)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@@H](CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OCO4)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OCO4)C |
