4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide

C25H24N4O5 — CID 70156111

About 4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide

4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 70156111) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
• PubChem CID: 70156111
• Molecular Formula: C25H24N4O5
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.17
• IUPAC Name: 4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
• SMILES: O=C1OC(C2=COC(C3=CC=CCC3)=CO2)=NC1=CN1CCN(C(=O)Nc2ccccc2)CC1
• InChI: InChI=1S/C25H24N4O5/c30-24-20(15-28-11-13-29(14-12-28)25(31)26-19-9-5-2-6-10-19)27-23(34-24)22-17-32-21(16-33-22)18-7-3-1-4-8-18/h1-3,5-7,9-10,15-17H,4,8,11-14H2,(H,26,31)
• InChIKey: DEUYDOLKRYYRMP-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 92.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?

The IUPAC name of 4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide (CID 70156111) is 4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?

The canonical SMILES for 4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide is O=C1OC(C2=COC(C3=CC=CCC3)=CO2)=NC1=CN1CCN(C(=O)Nc2ccccc2)CC1.

What is the InChIKey of 4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?

The InChIKey is DEUYDOLKRYYRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c30-24-20(15-28-11-13-29(14-12-28)25(31)26-19-9-5-2-6-10-19)27-23(34-24)22-17-32-21(16-33-22)18-7-3-1-4-8-18/h1-3,5-7,9-10,15-17H,4,8,11-14H2,(H,26,31).

What are the key properties of 4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?

4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 460.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 70156111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).