[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

C27H28N4O2 — CID 24685143

About [4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (PubChem CID 24685143) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is [4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
• PubChem CID: 24685143
• Molecular Formula: C27H28N4O2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.22
• IUPAC Name: [4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
• SMILES: Cc1ccccc1-c1nnc(-c2ccc(C(=O)N3CCCCCC3c3cccn3C)cc2)o1
• InChI: InChI=1S/C27H28N4O2/c1-19-9-5-6-10-22(19)26-29-28-25(33-26)20-13-15-21(16-14-20)27(32)31-18-7-3-4-11-24(31)23-12-8-17-30(23)2/h5-6,8-10,12-17,24H,3-4,7,11,18H2,1-2H3
• InChIKey: PKIZPJIDJXKCSL-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 64.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?

The IUPAC name of [4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (CID 24685143) is [4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.

What is the SMILES notation for [4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?

The canonical SMILES for [4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is Cc1ccccc1-c1nnc(-c2ccc(C(=O)N3CCCCCC3c3cccn3C)cc2)o1.

What is the InChIKey of [4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?

The InChIKey is PKIZPJIDJXKCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-19-9-5-6-10-22(19)26-29-28-25(33-26)20-13-15-21(16-14-20)27(32)31-18-7-3-4-11-24(31)23-12-8-17-30(23)2/h5-6,8-10,12-17,24H,3-4,7,11,18H2,1-2H3.

What are the key properties of [4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?

[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone has a molecular weight of 440.55 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is sourced from PubChem (CID 24685143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).