5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile

C₁₇H₁₇N₅O₂ — CID 3796634

About 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile

5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 3796634) has the molecular formula C₁₇H₁₇N₅O₂ and a molecular weight of 323.36 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
• PubChem CID: 3796634
• Molecular Formula: C₁₇H₁₇N₅O₂
• Molecular Weight: 323.36 g/mol
• Exact Mass: 323.14
• IUPAC Name: 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
• SMILES: COc1ccccc1-c1nc(C#N)c(NCCCn2ccnc2)o1
• InChI: InChI=1S/C17H17N5O2/c1-23-15-6-3-2-5-13(15)16-21-14(11-18)17(24-16)20-7-4-9-22-10-8-19-12-22/h2-3,5-6,8,10,12,20H,4,7,9H2,1H3
• InChIKey: AOZRCLXWQUJOQL-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 88.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.36
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 3796634) is 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile is COc1ccccc1-c1nc(C#N)c(NCCCn2ccnc2)o1.

What is the InChIKey of 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?

The InChIKey is AOZRCLXWQUJOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-23-15-6-3-2-5-13(15)16-21-14(11-18)17(24-16)20-7-4-9-22-10-8-19-12-22/h2-3,5-6,8,10,12,20H,4,7,9H2,1H3.

What are the key properties of 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?

5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 323.36 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-imidazol-1-ylpropylamino)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 3796634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3796634 — identifiers, structure, computed properties (public domain)

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