2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

C26H26FN5O3S — CID 95920560

IUPAC2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1cccc(-n2c(=O)c3sc(N4CCCC4)nc3n(CC(=O)NCc3ccc(F)cc3)c2=O)c1C
InChIInChI=1S/C26H26FN5O3S/c1-16-6-5-7-20(17(16)2)32-24(34)22-23(29-25(36-22)30-12-3-4-13-30)31(26(32)35)15-21(33)28-14-18-8-10-19(27)11-9-18/h5-11H,3-4,12-15H2,1-2H3,(H,28,33)
InChIKeyMNESQQVUTGSQBH-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.28
Rot. Bonds6

About 2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 95920560) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID95920560
Molecular FormulaC26H26FN5O3S
Molecular Weight507.59 g/mol
Exact Mass507.17
IUPAC Name2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1cccc(-n2c(=O)c3sc(N4CCCC4)nc3n(CC(=O)NCc3ccc(F)cc3)c2=O)c1C
InChIInChI=1S/C26H26FN5O3S/c1-16-6-5-7-20(17(16)2)32-24(34)22-23(29-25(36-22)30-12-3-4-13-30)31(26(32)35)15-21(33)28-14-18-8-10-19(27)11-9-18/h5-11H,3-4,12-15H2,1-2H3,(H,28,33)
InChIKeyMNESQQVUTGSQBH-UHFFFAOYSA-N
XLogP3.28
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 50926569
2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 50833609
N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53128740
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9435201
N-[(4-methoxyphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 50833105
2-(6-ethyl-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-phenylacetamide
CID 46390951
(2S)-2-[3-(2,3-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 93289048
N-[(4-fluorophenyl)methyl]-2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206030
2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7243804
N-(3,5-difluorophenyl)-2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 50833077
N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926510
N-[(4-fluorophenyl)methyl]-2-[4-[(2-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063897

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 95920560) is 2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1cccc(-n2c(=O)c3sc(N4CCCC4)nc3n(CC(=O)NCc3ccc(F)cc3)c2=O)c1C.
What is the InChIKey of 2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is MNESQQVUTGSQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-16-6-5-7-20(17(16)2)32-24(34)22-23(29-25(36-22)30-12-3-4-13-30)31(26(32)35)15-21(33)28-14-18-8-10-19(27)11-9-18/h5-11H,3-4,12-15H2,1-2H3,(H,28,33).
What are the key properties of 2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 507.59 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 95920560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).