2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

C22H25N7OS2 — CID 16551254

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 16551254) has the molecular formula C22H25N7OS2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
• PubChem CID: 16551254
• Molecular Formula: C22H25N7OS2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.16
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
• SMILES: CCC(CC)c1nnc(NC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)s1
• InChI: InChI=1S/C22H25N7OS2/c1-5-15(6-2)19-26-27-21(32-19)24-18(30)17-10-8-7-9-16(17)12-31-22-25-20-23-13(3)11-14(4)29(20)28-22/h7-11,15H,5-6,12H2,1-4H3,(H,24,27,30)
• InChIKey: GVQLQBKUHWJYIU-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 97.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 16551254) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.

What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is CCC(CC)c1nnc(NC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)s1.

What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?

The InChIKey is GVQLQBKUHWJYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS2/c1-5-15(6-2)19-26-27-21(32-19)24-18(30)17-10-8-7-9-16(17)12-31-22-25-20-23-13(3)11-14(4)29(20)28-22/h7-11,15H,5-6,12H2,1-4H3,(H,24,27,30).

What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 467.62 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 16551254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).