2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide

C22H22N6O4S — CID 178132247

IUPAC2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(-c4ccc(NS(C)(=O)=O)cc4)nc23)cc1
InChIInChI=1S/C22H22N6O4S/c1-14-4-8-17(9-5-14)23-19(29)13-27-15(2)12-20(30)28-22(27)24-21(25-28)16-6-10-18(11-7-16)26-33(3,31)32/h4-12,26H,13H2,1-3H3,(H,23,29)
InChIKeyVZPCWEDEZQDZKM-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.19
Rot. Bonds6

About 2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide

2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 178132247) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
PubChem CID178132247
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(-c4ccc(NS(C)(=O)=O)cc4)nc23)cc1
InChIInChI=1S/C22H22N6O4S/c1-14-4-8-17(9-5-14)23-19(29)13-27-15(2)12-20(30)28-22(27)24-21(25-28)16-6-10-18(11-7-16)26-33(3,31)32/h4-12,26H,13H2,1-3H3,(H,23,29)
InChIKeyVZPCWEDEZQDZKM-UHFFFAOYSA-N
XLogP2.19
TPSA127.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[4-(difluoromethoxy)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132317
2-[2-[4-(cyanomethoxy)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132369
2-[5-methyl-2-(2-methylphenyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 50750615
2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132213
2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132242
2-[2-[4-[[4-(hydroxymethyl)cyclohexyl]methyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132279
2-[2-[4-(4,5-dihydroxyoxan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132314
2-[2-[4-[[(2R,4R)-4-hydroxypyrrolidin-2-yl]methyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132353
2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132256
N-(4-ethoxyphenyl)-2-[5-methyl-2-(2-methylphenyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 50750600
N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
CID 50754030
N-(2-ethoxyphenyl)-2-[5-methyl-2-(3-methylphenyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 46269307

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide (CID 178132247) is 2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(-c4ccc(NS(C)(=O)=O)cc4)nc23)cc1.
What is the InChIKey of 2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is VZPCWEDEZQDZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c1-14-4-8-17(9-5-14)23-19(29)13-27-15(2)12-20(30)28-22(27)24-21(25-28)16-6-10-18(11-7-16)26-33(3,31)32/h4-12,26H,13H2,1-3H3,(H,23,29).
What are the key properties of 2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 466.52 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 178132247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).