4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide

C20H24N4O5 — CID 175480271

About 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide

4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 175480271) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide
• PubChem CID: 175480271
• Molecular Formula: C20H24N4O5
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.17
• IUPAC Name: 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide
• SMILES: Cc1oc2ccc(OCc3ncn(C)n3)c(C3(CO)CCOCC3)c2c1C(N)=O
• InChI: InChI=1S/C20H24N4O5/c1-12-16(19(21)26)17-13(29-12)3-4-14(28-9-15-22-11-24(2)23-15)18(17)20(10-25)5-7-27-8-6-20/h3-4,11,25H,5-10H2,1-2H3,(H2,21,26)
• InChIKey: QJGRAAPQZBUAQB-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 125.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide?

The IUPAC name of 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide (CID 175480271) is 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide?

The canonical SMILES for 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3ncn(C)n3)c(C3(CO)CCOCC3)c2c1C(N)=O.

What is the InChIKey of 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide?

The InChIKey is QJGRAAPQZBUAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-12-16(19(21)26)17-13(29-12)3-4-14(28-9-15-22-11-24(2)23-15)18(17)20(10-25)5-7-27-8-6-20/h3-4,11,25H,5-10H2,1-2H3,(H2,21,26).

What are the key properties of 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide?

4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 175480271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).