4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

C21H17N5O4 — CID 45281262

About 4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (PubChem CID 45281262) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
• PubChem CID: 45281262
• Molecular Formula: C21H17N5O4
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.13
• IUPAC Name: 4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
• SMILES: COc1ccccc1-c1noc(CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)n1
• InChI: InChI=1S/C21H17N5O4/c1-21(14-9-7-13(11-22)8-10-14)19(27)26(20(28)24-21)12-17-23-18(25-30-17)15-5-3-4-6-16(15)29-2/h3-10H,12H2,1-2H3,(H,24,28)
• InChIKey: AJATZKLOYPQRMQ-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 121.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?

The IUPAC name of 4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (CID 45281262) is 4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?

The canonical SMILES for 4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is COc1ccccc1-c1noc(CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)n1.

What is the InChIKey of 4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?

The InChIKey is AJATZKLOYPQRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-21(14-9-7-13(11-22)8-10-14)19(27)26(20(28)24-21)12-17-23-18(25-30-17)15-5-3-4-6-16(15)29-2/h3-10H,12H2,1-2H3,(H,24,28).

What are the key properties of 4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?

4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile has a molecular weight of 403.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is sourced from PubChem (CID 45281262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).