JKW
Summary
| Name: | 2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one |
| Formula: | C21 H23 F3 N4 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 484.558 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H23F3N4O2S2/c1-28-8-6-13(7-9-28)11-25-20-27-18(29)17(32-20)10-15-12-31-19(26-15)14-2-4-16(5-3-14)30-21(22,23)24/h2-5,12-13,32H,6-11H2,1H3,(H,25,27,29) |
| InChIKey | InChI | 1.03 | IOLWBWFVDOMCKD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC(CC1)CNC2=NC(=O)C(=[SH]2)Cc3csc(n3)c4ccc(OC(F)(F)F)cc4 |
| SMILES | CACTVS | 3.385 | CN1CCC(CC1)CNC2=NC(=O)C(=[SH]2)Cc3csc(n3)c4ccc(OC(F)(F)F)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCC(CC1)CNC2=NC(=O)C(=S2)Cc3csc(n3)c4ccc(cc4)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCC(CC1)CNC2=NC(=O)C(=S2)Cc3csc(n3)c4ccc(cc4)OC(F)(F)F |
