1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide

C28H25FN4O3S — CID 100801512

IUPAC1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCNc1nc(-c2ccc(OC)c(NC(=O)c3ccc4c(c3)CCCN4C(=O)c3ccc(F)cc3)c2)cs1
InChIInChI=1S/C28H25FN4O3S/c1-30-28-32-23(16-37-28)18-8-12-25(36-2)22(15-18)31-26(34)20-7-11-24-19(14-20)4-3-13-33(24)27(35)17-5-9-21(29)10-6-17/h5-12,14-16H,3-4,13H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyXZYSJIRHJQIDGI-UHFFFAOYSA-N
MW516.60 g/mol
LogP5.84
Rot. Bonds6

About 1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide

1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 100801512) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID100801512
Molecular FormulaC28H25FN4O3S
Molecular Weight516.60 g/mol
Exact Mass516.16
IUPAC Name1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCNc1nc(-c2ccc(OC)c(NC(=O)c3ccc4c(c3)CCCN4C(=O)c3ccc(F)cc3)c2)cs1
InChIInChI=1S/C28H25FN4O3S/c1-30-28-32-23(16-37-28)18-8-12-25(36-2)22(15-18)31-26(34)20-7-11-24-19(14-20)4-3-13-33(24)27(35)17-5-9-21(29)10-6-17/h5-12,14-16H,3-4,13H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyXZYSJIRHJQIDGI-UHFFFAOYSA-N
XLogP5.84
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 1451010
1-(benzenesulfonyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2,3-dihydroindole-5-carboxamide
CID 100801358
2-methoxy-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 100801615
N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-piperidin-1-ylacetamide
CID 1450514
4-methoxy-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-(propylsulfamoyl)benzamide
CID 100795556
N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 3231852
N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 119046187
N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 1458222
N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 39073479
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044329
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 7742220
1-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-2,3-dihydroindole-5-carboxamide
CID 36538459

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of 1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 100801512) is 1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for 1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for 1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide is CNc1nc(-c2ccc(OC)c(NC(=O)c3ccc4c(c3)CCCN4C(=O)c3ccc(F)cc3)c2)cs1.
What is the InChIKey of 1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is XZYSJIRHJQIDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-30-28-32-23(16-37-28)18-8-12-25(36-2)22(15-18)31-26(34)20-7-11-24-19(14-20)4-3-13-33(24)27(35)17-5-9-21(29)10-6-17/h5-12,14-16H,3-4,13H2,1-2H3,(H,30,32)(H,31,34).
What are the key properties of 1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobenzoyl)-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 100801512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).