C96H85F9N16O5S — CID 161221729
(E)-N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide;(E)-3-(6-tert-butyl-3-pyridinyl)-N-(1H-indol-6-yl)prop-2-enamide;(E)-N-(1H-indol-5-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;(E)-N-(1H-indol-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;(E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-3-ylprop-2-enamide (PubChem CID 161221729) has the molecular formula C96H85F9N16O5S and a molecular weight of 1745.89 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide;(E)-3-(6-tert-butyl-3-pyridinyl)-N-(1H-indol-6-yl)prop-2-enamide;(E)-N-(1H-indol-5-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;(E)-N-(1H-indol-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;(E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-3-ylprop-2-enamide.
| Compound Name | (E)-N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide;(E)-3-(6-tert-butyl-3-pyridinyl)-N-(1H-indol-6-yl)prop-2-enamide;(E)-N-(1H-indol-5-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;(E)-N-(1H-indol-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;(E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-3-ylprop-2-enamide |
|---|---|
| PubChem CID | 161221729 |
| Molecular Formula | C96H85F9N16O5S |
| Molecular Weight | 1745.89 g/mol |
| Exact Mass | 1744.65 |
| IUPAC Name | (E)-N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide;(E)-3-(6-tert-butyl-3-pyridinyl)-N-(1H-indol-6-yl)prop-2-enamide;(E)-N-(1H-indol-5-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;(E)-N-(1H-indol-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;(E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-3-ylprop-2-enamide |
| SMILES | CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3cc[nH]c3c2)cn1.CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3ncsc3c2)cn1.O=C(/C=C/c1ccc(C(F)(F)F)nc1)Nc1ccc2[nH]ccc2c1.O=C(/C=C/c1ccc(C(F)(F)F)nc1)Nc1ccc2cc[nH]c2c1.O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1cnc2ccccc2c1 |
| InChI | InChI=1S/C23H21F3N4O.C20H21N3O.C19H19N3OS.2C17H12F3N3O/c24-23(25,26)20-10-8-16(22(29-20)30-12-4-1-5-13-30)9-11-21(31)28-18-14-17-6-2-3-7-19(17)27-15-18;1-20(2,3)18-8-4-14(13-22-18)5-9-19(24)23-16-7-6-15-10-11-21-17(15)12-16;1-19(2,3)17-8-4-13(11-20-17)5-9-18(23)22-14-6-7-15-16(10-14)24-12-21-15;18-17(19,20)15-5-1-11(10-22-15)2-6-16(24)23-13-3-4-14-12(9-13)7-8-21-14;18-17(19,20)15-5-1-11(10-22-15)2-6-16(24)23-13-4-3-12-7-8-21-14(12)9-13/h2-3,6-11,14-15H,1,4-5,12-13H2,(H,28,31);4-13,21H,1-3H3,(H,23,24);4-12H,1-3H3,(H,22,23);2*1-10,21H,(H,23,24)/b11-9+;2*9-5+;2*6-2+ |
| InChIKey | UXPJKEJYDFSDHV-IQGKXPQHSA-N |
| XLogP | 22.91 |
| TPSA | 286.34 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 127 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1745.89 |
| LogP ≤ 5 | 22.91 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 14 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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