D9S
Summary
| Name: | 2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide |
| Formula: | C23 H29 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 439.574 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide |
| OpenEye OEToolkits | 2.0.6 | 2-[(3~{R},4~{S})-3-[[5-[[methyl-(phenylmethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-~{N}-(1,3-thiazol-2-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(ccc1)CN(Cc2cc(no2)CC3CNCCC3CC(Nc4nccs4)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C23H29N5O2S/c1-28(15-17-5-3-2-4-6-17)16-21-13-20(27-30-21)11-19-14-24-8-7-18(19)12-22(29)26-23-25-9-10-31-23/h2-6,9-10,13,18-19,24H,7-8,11-12,14-16H2,1H3,(H,25,26,29)/t18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | UCRRMFAAQQXDGH-OALUTQOASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(Cc1onc(C[C@H]2CNCC[C@H]2CC(=O)Nc3sccn3)c1)Cc4ccccc4 |
| SMILES | CACTVS | 3.385 | CN(Cc1onc(C[CH]2CNCC[CH]2CC(=O)Nc3sccn3)c1)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(Cc1ccccc1)Cc2cc(no2)C[C@H]3CNCC[C@H]3CC(=O)Nc4nccs4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN(Cc1ccccc1)Cc2cc(no2)CC3CNCCC3CC(=O)Nc4nccs4 |
