7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide

C21H19N3O4S — CID 41228877

About 7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide

7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 41228877) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 41228877
• Molecular Formula: C21H19N3O4S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.11
• IUPAC Name: 7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
• SMILES: COc1cccc2cc(C(=O)Nc3nnc(-c4cccc(SC(C)C)c4)o3)oc12
• InChI: InChI=1S/C21H19N3O4S/c1-12(2)29-15-8-4-7-14(10-15)20-23-24-21(28-20)22-19(25)17-11-13-6-5-9-16(26-3)18(13)27-17/h4-12H,1-3H3,(H,22,24,25)
• InChIKey: CRXRJWHCYZZUKC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide (CID 41228877) is 7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)Nc3nnc(-c4cccc(SC(C)C)c4)o3)oc12.

What is the InChIKey of 7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is CRXRJWHCYZZUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-12(2)29-15-8-4-7-14(10-15)20-23-24-21(28-20)22-19(25)17-11-13-6-5-9-16(26-3)18(13)27-17/h4-12H,1-3H3,(H,22,24,25).

What are the key properties of 7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide?

7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 41228877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).