2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

C18H17N7O3S — CID 87424137

IUPAC2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)Cn3nnc4c3c(=O)n(C)c(=O)n4C)n2)cc1
InChIInChI=1S/C18H17N7O3S/c1-10-4-6-11(7-5-10)12-9-29-17(19-12)20-13(26)8-25-14-15(21-22-25)23(2)18(28)24(3)16(14)27/h4-7,9H,8H2,1-3H3,(H,19,20,26)
InChIKeyZMNWWCNHBJJUSK-UHFFFAOYSA-N
MW411.45 g/mol
LogP0.90
Rot. Bonds4

About 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 87424137) has the molecular formula C18H17N7O3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID87424137
Molecular FormulaC18H17N7O3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)Cn3nnc4c3c(=O)n(C)c(=O)n4C)n2)cc1
InChIInChI=1S/C18H17N7O3S/c1-10-4-6-11(7-5-10)12-9-29-17(19-12)20-13(26)8-25-14-15(21-22-25)23(2)18(28)24(3)16(14)27/h4-7,9H,8H2,1-3H3,(H,19,20,26)
InChIKeyZMNWWCNHBJJUSK-UHFFFAOYSA-N
XLogP0.90
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
2-[5-(4-methylphenyl)tetrazol-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 9421444
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635853
2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7662459
2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 88569815
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 24657645
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 5300248
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 32936666
[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-(2,5-dioxoimidazolidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 86932930
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22200140
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-ethoxy-3-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 90181119

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 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) is 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(-c2csc(NC(=O)Cn3nnc4c3c(=O)n(C)c(=O)n4C)n2)cc1.
What is the InChIKey of 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is ZMNWWCNHBJJUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O3S/c1-10-4-6-11(7-5-10)12-9-29-17(19-12)20-13(26)8-25-14-15(21-22-25)23(2)18(28)24(3)16(14)27/h4-7,9H,8H2,1-3H3,(H,19,20,26).
What are the key properties of 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 411.45 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 87424137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).