N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide

C25H28N4O4 — CID 55974424

About N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide

N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide (PubChem CID 55974424) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
• PubChem CID: 55974424
• Molecular Formula: C25H28N4O4
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.21
• IUPAC Name: N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
• SMILES: CCCCOc1ccc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c(C)c1
• InChI: InChI=1S/C25H28N4O4/c1-3-4-13-31-19-7-8-20(17(2)15-19)27-23(30)18-9-11-29(12-10-18)25-21(16-26)28-24(33-25)22-6-5-14-32-22/h5-8,14-15,18H,3-4,9-13H2,1-2H3,(H,27,30)
• InChIKey: IYLMAZLOGJRNJU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 104.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.15
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 N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide?

The IUPAC name of N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide (CID 55974424) is N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide?

The canonical SMILES for N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide is CCCCOc1ccc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c(C)c1.

What is the InChIKey of N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide?

The InChIKey is IYLMAZLOGJRNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-3-4-13-31-19-7-8-20(17(2)15-19)27-23(30)18-9-11-29(12-10-18)25-21(16-26)28-24(33-25)22-6-5-14-32-22/h5-8,14-15,18H,3-4,9-13H2,1-2H3,(H,27,30).

What are the key properties of N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide?

N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butoxy-2-methylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 55974424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).