N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide

C185H179F3N18O20S12 — CID 161242511

IUPACN-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
SMILESC=C[C@@H](CNS(=O)(=O)c1cc2ccccc2s1)[C@H]1CCN2C(=O)S[C@@H](c3ccnc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1)[C@H]1CCN2C(=O)S[C@@H](c3ccnc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(C)cc1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C45H41N3O5S2.C41H40N4O5S2.C40H39N3O4S2.C30H30F3N5O3S3.C29H29N3O3S3/c1-3-31(29-46-55(50,51)38-21-19-37(20-22-38)53-35-12-8-5-9-13-35)33-24-25-48-43(27-33)44(54-45(48)49)40-28-42(47-41-23-14-30(2)26-39(40)41)32-15-17-36(18-16-32)52-34-10-6-4-7-11-34;1-4-28(25-42-52(48,49)34-17-13-31(14-18-34)43-27(3)46)30-20-21-45-39(23-30)40(51-41(45)47)36-24-38(44-37-19-10-26(2)22-35(36)37)29-11-15-33(16-12-29)50-32-8-6-5-7-9-32;1-4-28(25-41-49(45,46)33-17-10-26(2)11-18-33)30-20-21-43-38(23-30)39(48-40(43)44)35-24-37(42-36-19-12-27(3)22-34(35)36)29-13-15-32(16-14-29)47-31-8-6-5-7-9-31;1-4-18(16-35-44(40,41)27-8-7-25(42-27)23-15-26(30(31,32)33)37(3)36-23)19-10-12-38-24(14-19)28(43-29(38)39)20-9-11-34-22-6-5-17(2)13-21(20)22;1-3-19(17-31-38(34,35)27-16-21-6-4-5-7-26(21)36-27)20-11-13-32-25(15-20)28(37-29(32)33)22-10-12-30-24-9-8-18(2)14-23(22)24/h3-23,26,28,31,33,43-44,46H,1,24-25,27,29H2,2H3;4-19,22,24,28,30,39-40,42H,1,20-21,23,25H2,2-3H3,(H,43,46);4-19,22,24,28,30,38-39,41H,1,20-21,23,25H2,2-3H3;4-9,11,13,15,18-19,24,28,35H,1,10,12,14,16H2,2-3H3;3-10,12,14,16,19-20,25,28,31H,1,11,13,15,17H2,2H3/t31-,33-,43-,44-;28-,30-,39-,40-;28-,30-,38-,39-;18-,19-,24-,28-;19-,20-,25-,28-/m00000/s1
InChIKeyVAEWARXOQFWRBE-YUIPXFQFSA-N
MW3416.37 g/mol
LogP41.69
Rot. Bonds48

About N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide

N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide (PubChem CID 161242511) has the molecular formula C185H179F3N18O20S12 and a molecular weight of 3416.37 g/mol. Its IUPAC name is N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
PubChem CID161242511
Molecular FormulaC185H179F3N18O20S12
Molecular Weight3416.37 g/mol
Exact Mass3413.01
IUPAC NameN-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
SMILESC=C[C@@H](CNS(=O)(=O)c1cc2ccccc2s1)[C@H]1CCN2C(=O)S[C@@H](c3ccnc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1)[C@H]1CCN2C(=O)S[C@@H](c3ccnc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(C)cc1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C45H41N3O5S2.C41H40N4O5S2.C40H39N3O4S2.C30H30F3N5O3S3.C29H29N3O3S3/c1-3-31(29-46-55(50,51)38-21-19-37(20-22-38)53-35-12-8-5-9-13-35)33-24-25-48-43(27-33)44(54-45(48)49)40-28-42(47-41-23-14-30(2)26-39(40)41)32-15-17-36(18-16-32)52-34-10-6-4-7-11-34;1-4-28(25-42-52(48,49)34-17-13-31(14-18-34)43-27(3)46)30-20-21-45-39(23-30)40(51-41(45)47)36-24-38(44-37-19-10-26(2)22-35(36)37)29-11-15-33(16-12-29)50-32-8-6-5-7-9-32;1-4-28(25-41-49(45,46)33-17-10-26(2)11-18-33)30-20-21-43-38(23-30)39(48-40(43)44)35-24-37(42-36-19-12-27(3)22-34(35)36)29-13-15-32(16-14-29)47-31-8-6-5-7-9-31;1-4-18(16-35-44(40,41)27-8-7-25(42-27)23-15-26(30(31,32)33)37(3)36-23)19-10-12-38-24(14-19)28(43-29(38)39)20-9-11-34-22-6-5-17(2)13-21(20)22;1-3-19(17-31-38(34,35)27-16-21-6-4-5-7-26(21)36-27)20-11-13-32-25(15-20)28(37-29(32)33)22-10-12-30-24-9-8-18(2)14-23(22)24/h3-23,26,28,31,33,43-44,46H,1,24-25,27,29H2,2H3;4-19,22,24,28,30,39-40,42H,1,20-21,23,25H2,2-3H3,(H,43,46);4-19,22,24,28,30,38-39,41H,1,20-21,23,25H2,2-3H3;4-9,11,13,15,18-19,24,28,35H,1,10,12,14,16H2,2-3H3;3-10,12,14,16,19-20,25,28,31H,1,11,13,15,17H2,2H3/t31-,33-,43-,44-;28-,30-,39-,40-;28-,30-,38-,39-;18-,19-,24-,28-;19-,20-,25-,28-/m00000/s1
InChIKeyVAEWARXOQFWRBE-YUIPXFQFSA-N
XLogP41.69
TPSA480.69 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds48
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003416.37
LogP ≤ 541.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Analyze N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]naphthalene-1-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-6-phenoxypyridine-3-sulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide
CID 157892262
N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-6-phenoxypyridine-3-sulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
CID 158939751
N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-6-phenoxypyridine-3-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-sulfonamide
CID 158998556
N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-6-phenoxypyridine-3-sulfonamide
CID 160685579
N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-6-phenoxypyridine-3-sulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide
CID 159097040
N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-2-phenylmethoxyacetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]naphthalene-1-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-6-phenoxypyridine-3-sulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide
CID 161830126

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide (CID 161242511) is N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide is C=C[C@@H](CNS(=O)(=O)c1cc2ccccc2s1)[C@H]1CCN2C(=O)S[C@@H](c3ccnc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1)[C@H]1CCN2C(=O)S[C@@H](c3ccnc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(C)cc1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.
What is the InChIKey of N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is VAEWARXOQFWRBE-YUIPXFQFSA-N. The full InChI is InChI=1S/C45H41N3O5S2.C41H40N4O5S2.C40H39N3O4S2.C30H30F3N5O3S3.C29H29N3O3S3/c1-3-31(29-46-55(50,51)38-21-19-37(20-22-38)53-35-12-8-5-9-13-35)33-24-25-48-43(27-33)44(54-45(48)49)40-28-42(47-41-23-14-30(2)26-39(40)41)32-15-17-36(18-16-32)52-34-10-6-4-7-11-34;1-4-28(25-42-52(48,49)34-17-13-31(14-18-34)43-27(3)46)30-20-21-45-39(23-30)40(51-41(45)47)36-24-38(44-37-19-10-26(2)22-35(36)37)29-11-15-33(16-12-29)50-32-8-6-5-7-9-32;1-4-28(25-41-49(45,46)33-17-10-26(2)11-18-33)30-20-21-43-38(23-30)39(48-40(43)44)35-24-37(42-36-19-12-27(3)22-34(35)36)29-13-15-32(16-14-29)47-31-8-6-5-7-9-31;1-4-18(16-35-44(40,41)27-8-7-25(42-27)23-15-26(30(31,32)33)37(3)36-23)19-10-12-38-24(14-19)28(43-29(38)39)20-9-11-34-22-6-5-17(2)13-21(20)22;1-3-19(17-31-38(34,35)27-16-21-6-4-5-7-26(21)36-27)20-11-13-32-25(15-20)28(37-29(32)33)22-10-12-30-24-9-8-18(2)14-23(22)24/h3-23,26,28,31,33,43-44,46H,1,24-25,27,29H2,2H3;4-19,22,24,28,30,39-40,42H,1,20-21,23,25H2,2-3H3,(H,43,46);4-19,22,24,28,30,38-39,41H,1,20-21,23,25H2,2-3H3;4-9,11,13,15,18-19,24,28,35H,1,10,12,14,16H2,2-3H3;3-10,12,14,16,19-20,25,28,31H,1,11,13,15,17H2,2H3/t31-,33-,43-,44-;28-,30-,39-,40-;28-,30-,38-,39-;18-,19-,24-,28-;19-,20-,25-,28-/m00000/s1.
What are the key properties of N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?
N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 3416.37 g/mol, XLogP of 41.69, 48 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-methylbenzenesulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-4-phenoxybenzenesulfonamide;N-[4-[[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzothiophene-2-sulfonamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 161242511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).