N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C22H17ClFN3O2S — CID 59740758

IUPACN-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(c1cccc(Cl)c1)C(C)c1cc(=O)[nH]c2c(F)cccc12
InChIInChI=1S/C22H17ClFN3O2S/c1-12-21(30-11-25-12)22(29)27(15-6-3-5-14(23)9-15)13(2)17-10-19(28)26-20-16(17)7-4-8-18(20)24/h3-11,13H,1-2H3,(H,26,28)
InChIKeyKVYNXCYFCSUKLW-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.49
Rot. Bonds4

About N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 59740758) has the molecular formula C22H17ClFN3O2S and a molecular weight of 441.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID59740758
Molecular FormulaC22H17ClFN3O2S
Molecular Weight441.92 g/mol
Exact Mass441.07
IUPAC NameN-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(c1cccc(Cl)c1)C(C)c1cc(=O)[nH]c2c(F)cccc12
InChIInChI=1S/C22H17ClFN3O2S/c1-12-21(30-11-25-12)22(29)27(15-6-3-5-14(23)9-15)13(2)17-10-19(28)26-20-16(17)7-4-8-18(20)24/h3-11,13H,1-2H3,(H,26,28)
InChIKeyKVYNXCYFCSUKLW-UHFFFAOYSA-N
XLogP5.49
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 59740758) is N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N(c1cccc(Cl)c1)C(C)c1cc(=O)[nH]c2c(F)cccc12.
What is the InChIKey of N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KVYNXCYFCSUKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S/c1-12-21(30-11-25-12)22(29)27(15-6-3-5-14(23)9-15)13(2)17-10-19(28)26-20-16(17)7-4-8-18(20)24/h3-11,13H,1-2H3,(H,26,28).
What are the key properties of N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 441.92 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59740758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).