4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one

C22H25FN2O2S — CID 129064586

IUPAC4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one
SMILESCCCCCCOc1ccc(-c2cc(-c3ncc(CC)s3)cc(=O)[nH]2)c(F)c1
InChIInChI=1S/C22H25FN2O2S/c1-3-5-6-7-10-27-16-8-9-18(19(23)13-16)20-11-15(12-21(26)25-20)22-24-14-17(4-2)28-22/h8-9,11-14H,3-7,10H2,1-2H3,(H,25,26)
InChIKeyLTJCZAIZBMFJAC-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.83
Rot. Bonds9

About 4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one

4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one (PubChem CID 129064586) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one
PubChem CID129064586
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one
SMILESCCCCCCOc1ccc(-c2cc(-c3ncc(CC)s3)cc(=O)[nH]2)c(F)c1
InChIInChI=1S/C22H25FN2O2S/c1-3-5-6-7-10-27-16-8-9-18(19(23)13-16)20-11-15(12-21(26)25-20)22-24-14-17(4-2)28-22/h8-9,11-14H,3-7,10H2,1-2H3,(H,25,26)
InChIKeyLTJCZAIZBMFJAC-UHFFFAOYSA-N
XLogP5.83
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one?
The IUPAC name of 4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one (CID 129064586) is 4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one?
The canonical SMILES for 4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one is CCCCCCOc1ccc(-c2cc(-c3ncc(CC)s3)cc(=O)[nH]2)c(F)c1.
What is the InChIKey of 4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one?
The InChIKey is LTJCZAIZBMFJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-3-5-6-7-10-27-16-8-9-18(19(23)13-16)20-11-15(12-21(26)25-20)22-24-14-17(4-2)28-22/h8-9,11-14H,3-7,10H2,1-2H3,(H,25,26).
What are the key properties of 4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one?
4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one has a molecular weight of 400.52 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-1,3-thiazol-2-yl)-6-(2-fluoro-4-hexoxyphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 129064586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).