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

C23H25N7O4S — CID 16586875

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

2-[5-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 16586875) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[5-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 16586875
• Molecular Formula: C23H25N7O4S
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.17
• IUPAC Name: 2-[5-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)Cc1noc(CSc2nnc(N3CCCC3)n2Cc2ccco2)n1
• InChI: InChI=1S/C23H25N7O4S/c1-32-18-9-3-2-8-17(18)24-20(31)13-19-25-21(34-28-19)15-35-23-27-26-22(29-10-4-5-11-29)30(23)14-16-7-6-12-33-16/h2-3,6-9,12H,4-5,10-11,13-15H2,1H3,(H,24,31)
• InChIKey: PLSJWVMHVGEDQV-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 124.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide (CID 16586875) is 2-[5-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-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-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[5-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cc1noc(CSc2nnc(N3CCCC3)n2Cc2ccco2)n1.

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

The InChIKey is PLSJWVMHVGEDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-32-18-9-3-2-8-17(18)24-20(31)13-19-25-21(34-28-19)15-35-23-27-26-22(29-10-4-5-11-29)30(23)14-16-7-6-12-33-16/h2-3,6-9,12H,4-5,10-11,13-15H2,1H3,(H,24,31).

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

2-[5-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 495.57 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 16586875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).