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]-1-benzofuran-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]naphthalene-1-sulfonamide

C84H76N6O9S4 — CID 158344766

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]-1-benzofuran-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]naphthalene-1-sulfonamide
SMILESC=C[C@@H](CNS(=O)(=O)c1cc2ccccc2o1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1cccc2ccccc12)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C43H39N3O4S2.C41H37N3O5S2/c1-3-29(27-44-52(48,49)41-15-9-11-30-10-7-8-14-35(30)41)32-22-23-46-40(25-32)42(51-43(46)47)37-26-39(45-38-21-16-28(2)24-36(37)38)31-17-19-34(20-18-31)50-33-12-5-4-6-13-33;1-3-27(25-42-51(46,47)39-23-30-9-7-8-12-38(30)49-39)29-19-20-44-37(22-29)40(50-41(44)45)34-24-36(43-35-18-13-26(2)21-33(34)35)28-14-16-32(17-15-28)48-31-10-5-4-6-11-31/h3-21,24,26,29,32,40,42,44H,1,22-23,25,27H2,2H3;3-18,21,23-24,27,29,37,40,42H,1,19-20,22,25H2,2H3/t29-,32-,40-,42-;27-,29-,37-,40-/m00/s1
InChIKeyGRPBEXAWUVLAMV-UJJGCQAASA-N
MW1441.83 g/mol
LogP19.44
Rot. Bonds20

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]-1-benzofuran-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]naphthalene-1-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]-1-benzofuran-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]naphthalene-1-sulfonamide (PubChem CID 158344766) has the molecular formula C84H76N6O9S4 and a molecular weight of 1441.83 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]-1-benzofuran-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]naphthalene-1-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]-1-benzofuran-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]naphthalene-1-sulfonamide
PubChem CID158344766
Molecular FormulaC84H76N6O9S4
Molecular Weight1441.83 g/mol
Exact Mass1440.46
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]-1-benzofuran-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]naphthalene-1-sulfonamide
SMILESC=C[C@@H](CNS(=O)(=O)c1cc2ccccc2o1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1cccc2ccccc12)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C43H39N3O4S2.C41H37N3O5S2/c1-3-29(27-44-52(48,49)41-15-9-11-30-10-7-8-14-35(30)41)32-22-23-46-40(25-32)42(51-43(46)47)37-26-39(45-38-21-16-28(2)24-36(37)38)31-17-19-34(20-18-31)50-33-12-5-4-6-13-33;1-3-27(25-42-51(46,47)39-23-30-9-7-8-12-38(30)49-39)29-19-20-44-37(22-29)40(50-41(44)45)34-24-36(43-35-18-13-26(2)21-33(34)35)28-14-16-32(17-15-28)48-31-10-5-4-6-11-31/h3-21,24,26,29,32,40,42,44H,1,22-23,25,27H2,2H3;3-18,21,23-24,27,29,37,40,42H,1,19-20,22,25H2,2H3/t29-,32-,40-,42-;27-,29-,37-,40-/m00/s1
InChIKeyGRPBEXAWUVLAMV-UJJGCQAASA-N
XLogP19.44
TPSA190.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.83
LogP ≤ 519.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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]-1-benzofuran-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]naphthalene-1-sulfonamide with MolForge

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Related Compounds

N-((R)-2-((1S,7S,8aS)-1-(6-Methoxy-2-(4-phenoxyphenyl)quinolin-4-yl)-3-oxohexahydro-1H-thiazolo[3,4-a]pyridin-7-yl)but-3-en-1-yl)benzofuran-2-sulfonamide
CID 70680169
N-[2-[1-[6-methoxy-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]-1-benzofuran-2-sulfonamide
CID 77909553
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 118406719
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]naphthalene-1-sulfonamide
CID 118406720
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]-1-benzofuran-2-sulfonamide
CID 118406721
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
acetic acid;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]-1-benzofuran-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]naphthalene-1-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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane
CID 161232611

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]-1-benzofuran-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]naphthalene-1-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]-1-benzofuran-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]naphthalene-1-sulfonamide (CID 158344766) 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]-1-benzofuran-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]naphthalene-1-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]-1-benzofuran-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]naphthalene-1-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]-1-benzofuran-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]naphthalene-1-sulfonamide is C=C[C@@H](CNS(=O)(=O)c1cc2ccccc2o1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1cccc2ccccc12)[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]-1-benzofuran-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]naphthalene-1-sulfonamide?
The InChIKey is GRPBEXAWUVLAMV-UJJGCQAASA-N. The full InChI is InChI=1S/C43H39N3O4S2.C41H37N3O5S2/c1-3-29(27-44-52(48,49)41-15-9-11-30-10-7-8-14-35(30)41)32-22-23-46-40(25-32)42(51-43(46)47)37-26-39(45-38-21-16-28(2)24-36(37)38)31-17-19-34(20-18-31)50-33-12-5-4-6-13-33;1-3-27(25-42-51(46,47)39-23-30-9-7-8-12-38(30)49-39)29-19-20-44-37(22-29)40(50-41(44)45)34-24-36(43-35-18-13-26(2)21-33(34)35)28-14-16-32(17-15-28)48-31-10-5-4-6-11-31/h3-21,24,26,29,32,40,42,44H,1,22-23,25,27H2,2H3;3-18,21,23-24,27,29,37,40,42H,1,19-20,22,25H2,2H3/t29-,32-,40-,42-;27-,29-,37-,40-/m00/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]-1-benzofuran-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]naphthalene-1-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]-1-benzofuran-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]naphthalene-1-sulfonamide has a molecular weight of 1441.83 g/mol, XLogP of 19.44, 20 rotatable bonds, 2 hydrogen bond donors, and 13 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]-1-benzofuran-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]naphthalene-1-sulfonamide is sourced from PubChem (CID 158344766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).