2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide

C20H20N6O3S — CID 5029397

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1
InChIInChI=1S/C20H20N6O3S/c1-4-12-5-7-13(8-6-12)14-10-30-19(22-14)23-15(27)9-26-11-21-17-16(26)18(28)25(3)20(29)24(17)2/h5-8,10-11H,4,9H2,1-3H3,(H,22,23,27)
InChIKeyCTJNUYUAFSNTME-UHFFFAOYSA-N
MW424.49 g/mol
LogP1.76
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 5029397) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID5029397
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1
InChIInChI=1S/C20H20N6O3S/c1-4-12-5-7-13(8-6-12)14-10-30-19(22-14)23-15(27)9-26-11-21-17-16(26)18(28)25(3)20(29)24(17)2/h5-8,10-11H,4,9H2,1-3H3,(H,22,23,27)
InChIKeyCTJNUYUAFSNTME-UHFFFAOYSA-N
XLogP1.76
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635853
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 24657645
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,4,6-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635861
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23938228
2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 87424137
bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride
CID 158393057
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid
CID 46829855
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl)acetamide
CID 87424099
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,7-dimethyl-5-oxoimidazo[4,5-b]pyridin-1-yl)acetamide
CID 87424153
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide
CID 46945436
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide
CID 86942070
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5137463

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide (CID 5029397) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide is CCc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is CTJNUYUAFSNTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-4-12-5-7-13(8-6-12)14-10-30-19(22-14)23-15(27)9-26-11-21-17-16(26)18(28)25(3)20(29)24(17)2/h5-8,10-11H,4,9H2,1-3H3,(H,22,23,27).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 424.49 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 5029397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).