2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide

C27H23FN6O4S — CID 4842918

About 2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide

2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 4842918) has the molecular formula C27H23FN6O4S and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 4842918
• Molecular Formula: C27H23FN6O4S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccc(-c2nnc(SCc3nc(CC(=O)Nc4ccccc4OC)no3)n2-c2ccccc2F)cc1
• InChI: InChI=1S/C27H23FN6O4S/c1-36-18-13-11-17(12-14-18)26-31-32-27(34(26)21-9-5-3-7-19(21)28)39-16-25-30-23(33-38-25)15-24(35)29-20-8-4-6-10-22(20)37-2/h3-14H,15-16H2,1-2H3,(H,29,35)
• InChIKey: YDVZUQKTYHIFNY-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 117.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide (CID 4842918) is 2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide is COc1ccc(-c2nnc(SCc3nc(CC(=O)Nc4ccccc4OC)no3)n2-c2ccccc2F)cc1.

What is the InChIKey of 2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is YDVZUQKTYHIFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O4S/c1-36-18-13-11-17(12-14-18)26-31-32-27(34(26)21-9-5-3-7-19(21)28)39-16-25-30-23(33-38-25)15-24(35)29-20-8-4-6-10-22(20)37-2/h3-14H,15-16H2,1-2H3,(H,29,35).

What are the key properties of 2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide?

2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 546.58 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 4842918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).