IKW
Summary
| Name: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol |
| Formula: | C20 H21 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 395.478 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H21N5O2S/c1-3-9-25(2)11-17-22-16(12-28-17)20(26)10-15(21-13-20)19-23-18(24-27-19)14-7-5-4-6-8-14/h1,4-8,12,15,21,26H,9-11,13H2,2H3/t15-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | YNJJQTQJDFKSCR-FOIQADDNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4 |
| SMILES | CACTVS | 3.385 | CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccccc4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4)O |
