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

C22H15FN4O2S — CID 42618043

IUPACN-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(C#N)c1
InChIInChI=1S/C22H15FN4O2S/c1-13-21(30-12-25-13)22(29)27(16-5-2-4-14(8-16)10-24)11-15-9-19(28)26-20-17(15)6-3-7-18(20)23/h2-9,12H,11H2,1H3,(H,26,28)
InChIKeyBMRBPHNMEXQOHH-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.15
Rot. Bonds4

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

N-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 42618043) has the molecular formula C22H15FN4O2S and a molecular weight of 418.45 g/mol. Its IUPAC name is N-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID42618043
Molecular FormulaC22H15FN4O2S
Molecular Weight418.45 g/mol
Exact Mass418.09
IUPAC NameN-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(C#N)c1
InChIInChI=1S/C22H15FN4O2S/c1-13-21(30-12-25-13)22(29)27(16-5-2-4-14(8-16)10-24)11-15-9-19(28)26-20-17(15)6-3-7-18(20)23/h2-9,12H,11H2,1H3,(H,26,28)
InChIKeyBMRBPHNMEXQOHH-UHFFFAOYSA-N
XLogP4.15
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 42618043) is N-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is BMRBPHNMEXQOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2S/c1-13-21(30-12-25-13)22(29)27(16-5-2-4-14(8-16)10-24)11-15-9-19(28)26-20-17(15)6-3-7-18(20)23/h2-9,12H,11H2,1H3,(H,26,28).
What are the key properties of N-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42618043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).