C148H173F15N16O8S3 — CID 158432719
ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate (PubChem CID 158432719) has the molecular formula C148H173F15N16O8S3 and a molecular weight of 2685.29 g/mol. Its IUPAC name is ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate.
| Compound Name | ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate |
|---|---|
| PubChem CID | 158432719 |
| Molecular Formula | C148H173F15N16O8S3 |
| Molecular Weight | 2685.29 g/mol |
| Exact Mass | 2683.25 |
| IUPAC Name | ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate;methyl N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-6-methylquinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamodithioate |
| SMILES | CCN(CC1CCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC.CCN(CC1CCCC1)c1nc2ccc(C)cc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC.CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=S)SC.CCOC(=O)NC(=S)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1.COC(=O)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2cccc(C)c2nc1N(CC1CC1)CC1CC1 |
| InChI | InChI=1S/C31H37F3N4O2S.C30H34F3N3O2.C30H36F3N3O2.C29H34F3N3S2.C28H32F3N3O2/c1-4-37(18-22-10-6-7-11-22)28-25(17-24-12-8-9-13-27(24)35-28)20-38(29(41)36-30(39)40-5-2)19-23-14-21(3)15-26(16-23)31(32,33)34;1-19-11-23(13-26(12-19)30(31,32)33)17-36(29(37)38-3)18-25-14-24-6-4-5-20(2)27(24)34-28(25)35(15-21-7-8-21)16-22-9-10-22;1-5-35(17-22-8-6-7-9-22)28-25(16-24-13-20(2)10-11-27(24)34-28)19-36(29(37)38-4)18-23-12-21(3)14-26(15-23)30(31,32)33;1-4-34(17-21-9-5-6-10-21)27-24(16-23-11-7-8-12-26(23)33-27)19-35(28(36)37-3)18-22-13-20(2)14-25(15-22)29(30,31)32;1-4-33(16-20-8-7-9-20)26-23(15-22-10-5-6-11-25(22)32-26)18-34(27(35)36-3)17-21-12-19(2)13-24(14-21)28(29,30)31/h8-9,12-17,22H,4-7,10-11,18-20H2,1-3H3,(H,36,39,41);4-6,11-14,21-22H,7-10,15-18H2,1-3H3;10-16,22H,5-9,17-19H2,1-4H3;7-8,11-16,21H,4-6,9-10,17-19H2,1-3H3;5-6,10-15,20H,4,7-9,16-18H2,1-3H3 |
| InChIKey | HBVXPCBGYOYHOE-UHFFFAOYSA-N |
| XLogP | 37.72 |
| TPSA | 214.08 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 190 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2685.29 |
| LogP ≤ 5 | 37.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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