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

C22H19FN4O2S — CID 50841577

IUPAC2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)Cn2cnc3c(-c4ccc(F)cc4)nsc3c2=O)c(C)c1
InChIInChI=1S/C22H19FN4O2S/c1-12-8-13(2)18(14(3)9-12)25-17(28)10-27-11-24-20-19(26-30-21(20)22(27)29)15-4-6-16(23)7-5-15/h4-9,11H,10H2,1-3H3,(H,25,28)
InChIKeyPCVJLEQWQLNKNB-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.22
Rot. Bonds4

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

2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 50841577) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID50841577
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)Cn2cnc3c(-c4ccc(F)cc4)nsc3c2=O)c(C)c1
InChIInChI=1S/C22H19FN4O2S/c1-12-8-13(2)18(14(3)9-12)25-17(28)10-27-11-24-20-19(26-30-21(20)22(27)29)15-4-6-16(23)7-5-15/h4-9,11H,10H2,1-3H3,(H,25,28)
InChIKeyPCVJLEQWQLNKNB-UHFFFAOYSA-N
XLogP4.22
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841673
N-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841527
N-(2-fluorophenyl)-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841598
N-(4-bromo-2-fluorophenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841770
N-butan-2-yl-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841575
N-[(2S)-butan-2-yl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 92899084
N-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841554
N-(2-methylphenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50841644
2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46396599
N-(3-chloro-2-methylphenyl)-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841674
N-cyclopentyl-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841573
N-(5-chloro-2-methylphenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50841671

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 50841577) is 2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)Cn2cnc3c(-c4ccc(F)cc4)nsc3c2=O)c(C)c1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is PCVJLEQWQLNKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-12-8-13(2)18(14(3)9-12)25-17(28)10-27-11-24-20-19(26-30-21(20)22(27)29)15-4-6-16(23)7-5-15/h4-9,11H,10H2,1-3H3,(H,25,28).
What are the key properties of 2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 422.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 50841577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).