A1B74
Summary
| Name: | (3S)-N~3~-{(1S)-1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]ethyl}-N~1~-ethoxypiperidine-1,3-dicarboxamide |
| Formula: | C21 H25 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 427.52 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N~3~-{(1S)-1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]ethyl}-N~1~-ethoxypiperidine-1,3-dicarboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}3-[(1~{S})-1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]ethyl]-~{N}1-ethoxy-piperidine-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NC(C)c1nc(cs1)c1ccc(C#N)cc1)C1CCCN(C1)C(=O)NOCC |
| InChI | InChI | 1.06 | InChI=1S/C21H25N5O3S/c1-3-29-25-21(28)26-10-4-5-17(12-26)19(27)23-14(2)20-24-18(13-30-20)16-8-6-15(11-22)7-9-16/h6-9,13-14,17H,3-5,10,12H2,1-2H3,(H,23,27)(H,25,28)/t14-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | CCKOXWKPISJJFP-YOEHRIQHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCONC(=O)N1CCC[C@@H](C1)C(=O)N[C@@H](C)c2scc(n2)c3ccc(cc3)C#N |
| SMILES | CACTVS | 3.385 | CCONC(=O)N1CCC[CH](C1)C(=O)N[CH](C)c2scc(n2)c3ccc(cc3)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCONC(=O)N1CCC[C@@H](C1)C(=O)N[C@@H](C)c2nc(cs2)c3ccc(cc3)C#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCONC(=O)N1CCCC(C1)C(=O)NC(C)c2nc(cs2)c3ccc(cc3)C#N |
