BQE
Summary
| Name: | (~{N}~{Z},2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-3~{H}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]piperazine-2-carboxamide |
| Formula: | C23 H30 F2 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 492.585 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (~{N}~{Z},2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-3~{H}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]piperazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H30F2N6O2S/c1-14(32)19-20(16-10-17(26)12-28-11-16)34-22(29-19)30-21(33)18-13-27-7-9-31(18)8-4-15-2-5-23(24,25)6-3-15/h10-12,15,18,27H,2-9,13,26H2,1H3,(H,29,30,33)/t18-/m1/s1 |
| InChIKey | InChI | 1.03 | OVBCFTIQGNIZAI-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)C1=C(SC(N1)=NC(=O)[C@H]2CNCCN2CCC3CCC(F)(F)CC3)c4cncc(N)c4 |
| SMILES | CACTVS | 3.385 | CC(=O)C1=C(SC(N1)=NC(=O)[CH]2CNCCN2CCC3CCC(F)(F)CC3)c4cncc(N)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)C1=C(S/C(=N\C(=O)[C@H]2CNCCN2CCC3CCC(CC3)(F)F)/N1)c4cc(cnc4)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)C1=C(SC(=NC(=O)C2CNCCN2CCC3CCC(CC3)(F)F)N1)c4cc(cnc4)N |
