4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one

C24H28F3N3O2S — CID 58791946

IUPAC4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3c[nH]c(=O)cc3C)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H28F3N3O2S/c1-3-4-5-6-7-8-11-32-21-10-9-17(13-19(21)24(25,26)27)29-23-30-20(15-33-23)18-14-28-22(31)12-16(18)2/h9-10,12-15H,3-8,11H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyFUSGLTKACYCMJY-UHFFFAOYSA-N
MW479.57 g/mol
LogP7.31
Rot. Bonds11

About 4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one

4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one (PubChem CID 58791946) has the molecular formula C24H28F3N3O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
PubChem CID58791946
Molecular FormulaC24H28F3N3O2S
Molecular Weight479.57 g/mol
Exact Mass479.19
IUPAC Name4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3c[nH]c(=O)cc3C)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H28F3N3O2S/c1-3-4-5-6-7-8-11-32-21-10-9-17(13-19(21)24(25,26)27)29-23-30-20(15-33-23)18-14-28-22(31)12-16(18)2/h9-10,12-15H,3-8,11H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyFUSGLTKACYCMJY-UHFFFAOYSA-N
XLogP7.31
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The IUPAC name of 4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one (CID 58791946) is 4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one is CCCCCCCCOc1ccc(Nc2nc(-c3c[nH]c(=O)cc3C)cs2)cc1C(F)(F)F.
What is the InChIKey of 4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The InChIKey is FUSGLTKACYCMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2S/c1-3-4-5-6-7-8-11-32-21-10-9-17(13-19(21)24(25,26)27)29-23-30-20(15-33-23)18-14-28-22(31)12-16(18)2/h9-10,12-15H,3-8,11H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one has a molecular weight of 479.57 g/mol, XLogP of 7.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 58791946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).