1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone

C24H27N3O4 — CID 50753390

About 1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone

1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone (PubChem CID 50753390) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone
• PubChem CID: 50753390
• Molecular Formula: C24H27N3O4
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.20
• IUPAC Name: 1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone
• SMILES: Cc1ccc(OCc2nc(-c3ccccc3OCC(=O)N3CCCCCC3)no2)cc1
• InChI: InChI=1S/C24H27N3O4/c1-18-10-12-19(13-11-18)29-16-22-25-24(26-31-22)20-8-4-5-9-21(20)30-17-23(28)27-14-6-2-3-7-15-27/h4-5,8-13H,2-3,6-7,14-17H2,1H3
• InChIKey: URSYXFWCWLSGEV-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 77.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone?

The IUPAC name of 1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone (CID 50753390) is 1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone.

What is the SMILES notation for 1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone?

The canonical SMILES for 1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone is Cc1ccc(OCc2nc(-c3ccccc3OCC(=O)N3CCCCCC3)no2)cc1.

What is the InChIKey of 1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone?

The InChIKey is URSYXFWCWLSGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-18-10-12-19(13-11-18)29-16-22-25-24(26-31-22)20-8-4-5-9-21(20)30-17-23(28)27-14-6-2-3-7-15-27/h4-5,8-13H,2-3,6-7,14-17H2,1H3.

What are the key properties of 1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone?

1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone has a molecular weight of 421.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone is sourced from PubChem (CID 50753390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).