2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H15F3N4O2S — CID 46396599

IUPAC2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-c2nsc3c(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)cnc23)cc1
InChIInChI=1S/C21H15F3N4O2S/c1-12-6-8-13(9-7-12)17-18-19(31-27-17)20(30)28(11-25-18)10-16(29)26-15-5-3-2-4-14(15)21(22,23)24/h2-9,11H,10H2,1H3,(H,26,29)
InChIKeyBMSFGFWSKPLZBV-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.49
Rot. Bonds4

About 2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 46396599) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID46396599
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-c2nsc3c(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)cnc23)cc1
InChIInChI=1S/C21H15F3N4O2S/c1-12-6-8-13(9-7-12)17-18-19(31-27-17)20(30)28(11-25-18)10-16(29)26-15-5-3-2-4-14(15)21(22,23)24/h2-9,11H,10H2,1H3,(H,26,29)
InChIKeyBMSFGFWSKPLZBV-UHFFFAOYSA-N
XLogP4.49
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841598
N-(2-methylphenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50841644
N-(3-chloro-2-methylphenyl)-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841674
N-(2,6-dimethylphenyl)-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841673
N-(5-chloro-2-methylphenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50841671
2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50841577
2-(6-methyl-4-oxoquinazolin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55733182
N-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841527
N-cyclopentyl-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841573
N-(4-acetylphenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 46396597
N-(2,5-dimethoxyphenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50841617
N-(4-bromo-2-fluorophenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841770

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 46396599) is 2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(-c2nsc3c(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)cnc23)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BMSFGFWSKPLZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c1-12-6-8-13(9-7-12)17-18-19(31-27-17)20(30)28(11-25-18)10-16(29)26-15-5-3-2-4-14(15)21(22,23)24/h2-9,11H,10H2,1H3,(H,26,29).
What are the key properties of 2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 444.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 46396599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).