5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C27H27N5O5 — CID 16647346

About 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647346) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 16647346
• Molecular Formula: C27H27N5O5
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.20
• IUPAC Name: 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
• SMILES: CCCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc([N+](=O)[O-])cc4)nc3C#N)CC2)cc1
• InChI: InChI=1S/C27H27N5O5/c1-2-3-18-36-23-11-7-21(8-12-23)26(33)30-14-16-31(17-15-30)27-24(19-28)29-25(37-27)13-6-20-4-9-22(10-5-20)32(34)35/h4-13H,2-3,14-18H2,1H3/b13-6+
• InChIKey: MKWDIAOEYXJOAL-AWNIVKPZSA-N
• XLogP: 4.77
• TPSA: 125.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 16647346) is 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile is CCCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc([N+](=O)[O-])cc4)nc3C#N)CC2)cc1.

What is the InChIKey of 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?

The InChIKey is MKWDIAOEYXJOAL-AWNIVKPZSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-2-3-18-36-23-11-7-21(8-12-23)26(33)30-14-16-31(17-15-30)27-24(19-28)29-25(37-27)13-6-20-4-9-22(10-5-20)32(34)35/h4-13H,2-3,14-18H2,1H3/b13-6+.

What are the key properties of 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?

5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 501.54 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).