2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide

C20H26N6O3S2 — CID 43059184

IUPAC2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide
SMILESCSc1nc2nc(C)c(CC(=O)NCc3cccc(S(=O)(=O)NC(C)C)c3)c(C)n2n1
InChIInChI=1S/C20H26N6O3S2/c1-12(2)25-31(28,29)16-8-6-7-15(9-16)11-21-18(27)10-17-13(3)22-19-23-20(30-5)24-26(19)14(17)4/h6-9,12,25H,10-11H2,1-5H3,(H,21,27)
InChIKeyOPCBKXILQAOCKC-UHFFFAOYSA-N
MW462.60 g/mol
LogP2.01
Rot. Bonds8

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide (PubChem CID 43059184) has the molecular formula C20H26N6O3S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide
PubChem CID43059184
Molecular FormulaC20H26N6O3S2
Molecular Weight462.60 g/mol
Exact Mass462.15
IUPAC Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide
SMILESCSc1nc2nc(C)c(CC(=O)NCc3cccc(S(=O)(=O)NC(C)C)c3)c(C)n2n1
InChIInChI=1S/C20H26N6O3S2/c1-12(2)25-31(28,29)16-8-6-7-15(9-16)11-21-18(27)10-17-13(3)22-19-23-20(30-5)24-26(19)14(17)4/h6-9,12,25H,10-11H2,1-5H3,(H,21,27)
InChIKeyOPCBKXILQAOCKC-UHFFFAOYSA-N
XLogP2.01
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide (CID 43059184) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide is CSc1nc2nc(C)c(CC(=O)NCc3cccc(S(=O)(=O)NC(C)C)c3)c(C)n2n1.
What is the InChIKey of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide?
The InChIKey is OPCBKXILQAOCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S2/c1-12(2)25-31(28,29)16-8-6-7-15(9-16)11-21-18(27)10-17-13(3)22-19-23-20(30-5)24-26(19)14(17)4/h6-9,12,25H,10-11H2,1-5H3,(H,21,27).
What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide?
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide has a molecular weight of 462.60 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide is sourced from PubChem (CID 43059184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).