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

C25H23N5O2S — CID 43035823

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

N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (PubChem CID 43035823) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
• PubChem CID: 43035823
• Molecular Formula: C25H23N5O2S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.16
• IUPAC Name: N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
• SMILES: CSc1nc2nc(C)c(CC(=O)NC(c3ccccc3)c3cc4ccccc4o3)c(C)n2n1
• InChI: InChI=1S/C25H23N5O2S/c1-15-19(16(2)30-24(26-15)28-25(29-30)33-3)14-22(31)27-23(17-9-5-4-6-10-17)21-13-18-11-7-8-12-20(18)32-21/h4-13,23H,14H2,1-3H3,(H,27,31)
• InChIKey: QDXCOUGVBRHZLC-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 85.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?

The IUPAC name of N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (CID 43035823) is N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

What is the SMILES notation for N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?

The canonical SMILES for N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is CSc1nc2nc(C)c(CC(=O)NC(c3ccccc3)c3cc4ccccc4o3)c(C)n2n1.

What is the InChIKey of N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?

The InChIKey is QDXCOUGVBRHZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-15-19(16(2)30-24(26-15)28-25(29-30)33-3)14-22(31)27-23(17-9-5-4-6-10-17)21-13-18-11-7-8-12-20(18)32-21/h4-13,23H,14H2,1-3H3,(H,27,31).

What are the key properties of N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?

N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide has a molecular weight of 457.56 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 43035823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).