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

C21H17FN4O4S — CID 50841554

IUPACN-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)Cn2cnc3c(-c4ccc(F)cc4)nsc3c2=O)c1
InChIInChI=1S/C21H17FN4O4S/c1-29-14-7-8-16(30-2)15(9-14)24-17(27)10-26-11-23-19-18(25-31-20(19)21(26)28)12-3-5-13(22)6-4-12/h3-9,11H,10H2,1-2H3,(H,24,27)
InChIKeyAOTDMVIUPBPYLU-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.32
Rot. Bonds6

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

N-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 50841554) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID50841554
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)Cn2cnc3c(-c4ccc(F)cc4)nsc3c2=O)c1
InChIInChI=1S/C21H17FN4O4S/c1-29-14-7-8-16(30-2)15(9-14)24-17(27)10-26-11-23-19-18(25-31-20(19)21(26)28)12-3-5-13(22)6-4-12/h3-9,11H,10H2,1-2H3,(H,24,27)
InChIKeyAOTDMVIUPBPYLU-UHFFFAOYSA-N
XLogP3.32
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-(7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50841617
N-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841527
N-(4-bromo-2-fluorophenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841770
N-(2,5-dimethoxyphenyl)-2-[7-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45499761
2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50841577
N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841437
N-(2-fluorophenyl)-2-[3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841598
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-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-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1453039

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 50841554) is N-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is COc1ccc(OC)c(NC(=O)Cn2cnc3c(-c4ccc(F)cc4)nsc3c2=O)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is AOTDMVIUPBPYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c1-29-14-7-8-16(30-2)15(9-14)24-17(27)10-26-11-23-19-18(25-31-20(19)21(26)28)12-3-5-13(22)6-4-12/h3-9,11H,10H2,1-2H3,(H,24,27).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 440.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 50841554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).