1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide

C25H23N5O4 — CID 55958700

About 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide

1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide (PubChem CID 55958700) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 55958700
• Molecular Formula: C25H23N5O4
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.18
• IUPAC Name: 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
• SMILES: C#Cc1cccc(NC(=O)CN(C)C(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1
• InChI: InChI=1S/C25H23N5O4/c1-3-17-6-4-7-19(14-17)27-22(31)16-29(2)24(32)18-9-11-30(12-10-18)25-20(15-26)28-23(34-25)21-8-5-13-33-21/h1,4-8,13-14,18H,9-12,16H2,2H3,(H,27,31)
• InChIKey: LRYRHTZWSJSIBJ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 115.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide (CID 55958700) is 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide.

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

The canonical SMILES for 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide is C#Cc1cccc(NC(=O)CN(C)C(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1.

What is the InChIKey of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide?

The InChIKey is LRYRHTZWSJSIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-3-17-6-4-7-19(14-17)27-22(31)16-29(2)24(32)18-9-11-30(12-10-18)25-20(15-26)28-23(34-25)21-8-5-13-33-21/h1,4-8,13-14,18H,9-12,16H2,2H3,(H,27,31).

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

1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 55958700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).