1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one

C13H13F3N2OS — CID 47031319

IUPAC1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCC(C)c1nc(Cn2cccc(C(F)(F)F)c2=O)cs1
InChIInChI=1S/C13H13F3N2OS/c1-8(2)11-17-9(7-20-11)6-18-5-3-4-10(12(18)19)13(14,15)16/h3-5,7-8H,6H2,1-2H3
InChIKeyOXNQAWHCMJBAEW-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.50
Rot. Bonds3

About 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one

1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 47031319) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID47031319
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCC(C)c1nc(Cn2cccc(C(F)(F)F)c2=O)cs1
InChIInChI=1S/C13H13F3N2OS/c1-8(2)11-17-9(7-20-11)6-18-5-3-4-10(12(18)19)13(14,15)16/h3-5,7-8H,6H2,1-2H3
InChIKeyOXNQAWHCMJBAEW-UHFFFAOYSA-N
XLogP3.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one (CID 47031319) is 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one is CC(C)c1nc(Cn2cccc(C(F)(F)F)c2=O)cs1.
What is the InChIKey of 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is OXNQAWHCMJBAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-8(2)11-17-9(7-20-11)6-18-5-3-4-10(12(18)19)13(14,15)16/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 302.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 47031319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).