WBN
Summary
| Name: | (3~{R},5~{R})-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-oxidanyl-2-oxidanylidene-1-pyridin-2-yl-piperidine-3-carboxamide |
| Formula: | C22 H22 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 422.5 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R},5~{R})-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-oxidanyl-2-oxidanylidene-1-pyridin-2-yl-piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H22N4O3S/c1-14-20(30-13-25-14)16-7-5-15(6-8-16)11-24-21(28)18-10-17(27)12-26(22(18)29)19-4-2-3-9-23-19/h2-9,13,17-18,27H,10-12H2,1H3,(H,24,28)/t17-,18-/m1/s1 |
| InChIKey | InChI | 1.06 | LCYOGYSKPSKGLU-QZTJIDSGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncsc1c2ccc(CNC(=O)[C@H]3C[C@@H](O)CN(C3=O)c4ccccn4)cc2 |
| SMILES | CACTVS | 3.385 | Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN(C3=O)c4ccccn4)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@H]3C[C@H](CN(C3=O)c4ccccn4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN(C3=O)c4ccccn4)O |
