N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide

C21H19N3O6S — CID 40957405

About N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide

N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 40957405) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
• PubChem CID: 40957405
• Molecular Formula: C21H19N3O6S
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.10
• IUPAC Name: N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
• SMILES: CCOc1cccc2cc(-c3nnc(NC(=O)Cc4ccc(S(C)(=O)=O)cc4)o3)oc12
• InChI: InChI=1S/C21H19N3O6S/c1-3-28-16-6-4-5-14-12-17(29-19(14)16)20-23-24-21(30-20)22-18(25)11-13-7-9-15(10-8-13)31(2,26)27/h4-10,12H,3,11H2,1-2H3,(H,22,24,25)
• InChIKey: LYBJKPOGNICJFD-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 124.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide?

The IUPAC name of N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 40957405) is N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide.

What is the SMILES notation for N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide?

The canonical SMILES for N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide is CCOc1cccc2cc(-c3nnc(NC(=O)Cc4ccc(S(C)(=O)=O)cc4)o3)oc12.

What is the InChIKey of N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide?

The InChIKey is LYBJKPOGNICJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-3-28-16-6-4-5-14-12-17(29-19(14)16)20-23-24-21(30-20)22-18(25)11-13-7-9-15(10-8-13)31(2,26)27/h4-10,12H,3,11H2,1-2H3,(H,22,24,25).

What are the key properties of N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide?

N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 441.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 40957405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).