A1ISH
Summary
| Name: | (E)-N-[(1S)-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[(2-oxidanylidene-3H-benzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide |
| Formula: | C25 H26 F3 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 533.566 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{E})-~{N}-[(1~{S})-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[(2-oxidanylidene-3~{H}-benzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H26F3N5O3S/c26-17(11-14-5-6-14)21(34)31-20(15-7-9-25(27,28)10-8-15)22(35)32-23-29-12-16(37-23)13-33-19-4-2-1-3-18(19)30-24(33)36/h1-4,11-12,14-15,20H,5-10,13H2,(H,30,36)(H,31,34)(H,29,32,35)/b17-11+/t20-/m0/s1 |
| InChIKey | InChI | 1.06 | AJOCPADFBVGXDZ-KDMTZKAISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(=C/C1CC1)/C(=O)N[C@@H](C2CCC(F)(F)CC2)C(=O)Nc3sc(CN4C(=O)Nc5ccccc45)cn3 |
| SMILES | CACTVS | 3.385 | FC(=CC1CC1)C(=O)N[CH](C2CCC(F)(F)CC2)C(=O)Nc3sc(CN4C(=O)Nc5ccccc45)cn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)NC(=O)N2Cc3cnc(s3)NC(=O)[C@H](C4CCC(CC4)(F)F)NC(=O)/C(=C\C5CC5)/F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)NC(=O)N2Cc3cnc(s3)NC(=O)C(C4CCC(CC4)(F)F)NC(=O)C(=CC5CC5)F |
