N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide

C22H20ClN3O3 — CID 8699771

About N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide

N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide (PubChem CID 8699771) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide
• PubChem CID: 8699771
• Molecular Formula: C22H20ClN3O3
• Molecular Weight: 409.87 g/mol
• Exact Mass: 409.12
• IUPAC Name: N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C(C)C)oc2ccccc12
• InChI: InChI=1S/C22H20ClN3O3/c1-13(2)26(22(27)20-14(3)17-6-4-5-7-18(17)28-20)12-19-24-25-21(29-19)15-8-10-16(23)11-9-15/h4-11,13H,12H2,1-3H3
• InChIKey: UQABWONNIZYWTO-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 72.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.87
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide?

The IUPAC name of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide (CID 8699771) is N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C(C)C)oc2ccccc12.

What is the InChIKey of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide?

The InChIKey is UQABWONNIZYWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-13(2)26(22(27)20-14(3)17-6-4-5-7-18(17)28-20)12-19-24-25-21(29-19)15-8-10-16(23)11-9-15/h4-11,13H,12H2,1-3H3.

What are the key properties of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide?

N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide has a molecular weight of 409.87 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 8699771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).