N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide

C21H17N3O6 — CID 41226801

About N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide

N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 41226801) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
• PubChem CID: 41226801
• Molecular Formula: C21H17N3O6
• Molecular Weight: 407.38 g/mol
• Exact Mass: 407.11
• IUPAC Name: N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
• SMILES: COc1cccc2cc(C(=O)Nc3nnc(Cc4ccc5c(c4)OCCO5)o3)oc12
• InChI: InChI=1S/C21H17N3O6/c1-26-15-4-2-3-13-11-17(29-19(13)15)20(25)22-21-24-23-18(30-21)10-12-5-6-14-16(9-12)28-8-7-27-14/h2-6,9,11H,7-8,10H2,1H3,(H,22,24,25)
• InChIKey: AKNSINURIHWMKK-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.38
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide (CID 41226801) is N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)Nc3nnc(Cc4ccc5c(c4)OCCO5)o3)oc12.

What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The InChIKey is AKNSINURIHWMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-26-15-4-2-3-13-11-17(29-19(13)15)20(25)22-21-24-23-18(30-21)10-12-5-6-14-16(9-12)28-8-7-27-14/h2-6,9,11H,7-8,10H2,1H3,(H,22,24,25).

What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide?

N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 407.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 41226801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).