1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone

C20H19N5O5 — CID 55601779

About 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone

1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone (PubChem CID 55601779) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone
• PubChem CID: 55601779
• Molecular Formula: C20H19N5O5
• Molecular Weight: 409.40 g/mol
• Exact Mass: 409.14
• IUPAC Name: 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone
• SMILES: O=C(COc1nnc(-c2ccccc2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C20H19N5O5/c26-18(14-29-20-22-21-19(30-20)15-4-2-1-3-5-15)24-12-10-23(11-13-24)16-6-8-17(9-7-16)25(27)28/h1-9H,10-14H2
• InChIKey: OUJDIQBLDCFLBA-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 114.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.40
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone?

The IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone (CID 55601779) is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone.

What is the SMILES notation for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone?

The canonical SMILES for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone is O=C(COc1nnc(-c2ccccc2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone?

The InChIKey is OUJDIQBLDCFLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c26-18(14-29-20-22-21-19(30-20)15-4-2-1-3-5-15)24-12-10-23(11-13-24)16-6-8-17(9-7-16)25(27)28/h1-9H,10-14H2.

What are the key properties of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone?

1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone has a molecular weight of 409.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone is sourced from PubChem (CID 55601779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).