N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C21H14F3N3O2S — CID 59740689

IUPACN-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1ccc(F)cc1
InChIInChI=1S/C21H14F3N3O2S/c1-11-20(30-10-25-11)21(29)27(14-4-2-13(22)3-5-14)9-12-8-17(28)26-19-15(12)6-7-16(23)18(19)24/h2-8,10H,9H2,1H3,(H,26,28)
InChIKeyPHSVVOXDCAPORI-UHFFFAOYSA-N
MW429.42 g/mol
LogP4.56
Rot. Bonds4

About N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 59740689) has the molecular formula C21H14F3N3O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID59740689
Molecular FormulaC21H14F3N3O2S
Molecular Weight429.42 g/mol
Exact Mass429.08
IUPAC NameN-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1ccc(F)cc1
InChIInChI=1S/C21H14F3N3O2S/c1-11-20(30-10-25-11)21(29)27(14-4-2-13(22)3-5-14)9-12-8-17(28)26-19-15(12)6-7-16(23)18(19)24/h2-8,10H,9H2,1H3,(H,26,28)
InChIKeyPHSVVOXDCAPORI-UHFFFAOYSA-N
XLogP4.56
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 59740689) is N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1ccc(F)cc1.
What is the InChIKey of N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is PHSVVOXDCAPORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S/c1-11-20(30-10-25-11)21(29)27(14-4-2-13(22)3-5-14)9-12-8-17(28)26-19-15(12)6-7-16(23)18(19)24/h2-8,10H,9H2,1H3,(H,26,28).
What are the key properties of N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 429.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59740689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).