C155H194N20O19S5 — CID 161496259
2-[2-(cyclohexen-1-yl)-4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylmethyl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide;2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 161496259) has the molecular formula C155H194N20O19S5 and a molecular weight of 2801.71 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylmethyl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide;2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.
| Compound Name | 2-[2-(cyclohexen-1-yl)-4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylmethyl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide;2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone |
|---|---|
| PubChem CID | 161496259 |
| Molecular Formula | C155H194N20O19S5 |
| Molecular Weight | 2801.71 g/mol |
| Exact Mass | 2799.34 |
| IUPAC Name | 2-[2-(cyclohexen-1-yl)-4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylmethyl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide;2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone |
| SMILES | C#Cc1cnc(C(=O)Cc2ccc(CCS(=O)(=O)N(C)C)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(CCS(=O)(=O)N(C)C)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(CCS(=O)(=O)N3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(CCS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(CS(=O)(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)NCCN3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1 |
| InChI | InChI=1S/C29H42N4O2.C27H33N3O4S.C26H32N4O3S.C25H29N3O4S.C25H31N3O3S.C23H27N3O3S/c1-21-20-30-27(32-21)26(34)18-23-6-7-24(19-25(23)22-8-10-28(2,3)11-9-22)29(4,5)31-12-13-33-14-16-35-17-15-33;1-4-23-19-28-26(29-23)25(31)18-22-6-5-20(9-16-35(32,33)30-12-14-34-15-13-30)17-24(22)21-7-10-27(2,3)11-8-21;1-4-23-14-27-26(29-23)25(31)13-22-11-10-20(12-24(22)21-8-6-5-7-9-21)17-34(32,33)30-15-18(2)28-19(3)16-30;1-2-22-18-26-25(27-22)24(29)17-21-9-8-19(16-23(21)20-6-4-3-5-7-20)10-15-33(30,31)28-11-13-32-14-12-28;1-6-21-17-26-24(27-21)23(29)16-20-8-7-18(11-14-32(30,31)28(4)5)15-22(20)19-9-12-25(2,3)13-10-19;1-4-20-16-24-23(25-20)22(27)15-19-11-10-17(12-13-30(28,29)26(2)3)14-21(19)18-8-6-5-7-9-18/h6-8,19-20,31H,9-18H2,1-5H3,(H,30,32);1,5-7,17,19H,8-16,18H2,2-3H3,(H,28,29);1,8,10-12,14,18-19,28H,5-7,9,13,15-17H2,2-3H3,(H,27,29);1,6,8-9,16,18H,3-5,7,10-15,17H2,(H,26,27);1,7-9,15,17H,10-14,16H2,2-5H3,(H,26,27);1,8,10-11,14,16H,5-7,9,12-13,15H2,2-3H3,(H,24,25)/t;;18-,19+;;; |
| InChIKey | WGGBGHACBINEFB-XQNABWNHSA-N |
| XLogP | 21.82 |
| TPSA | 516.39 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 199 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2801.71 |
| LogP ≤ 5 | 21.82 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|