N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid

C27H30N4O6 — CID 67703873

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid

N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid (PubChem CID 67703873) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid.

Molecular Properties

• Compound Name: N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid
• PubChem CID: 67703873
• Molecular Formula: C27H30N4O6
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid
• SMILES: O=C(NCCC1CCN(Cc2ccccc2)CC1)c1noc(-c2ccccc2)n1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C23H26N4O2.C4H4O4/c28-22(21-25-23(29-26-21)20-9-5-2-6-10-20)24-14-11-18-12-15-27(16-13-18)17-19-7-3-1-4-8-19;5-3(6)1-2-4(7)8/h1-10,18H,11-17H2,(H,24,28);1-2H,(H,5,6)(H,7,8)
• InChIKey: NMKNBSFGOFCQHJ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 145.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
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 N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid?

The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid (CID 67703873) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid.

What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid?

The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid is O=C(NCCC1CCN(Cc2ccccc2)CC1)c1noc(-c2ccccc2)n1.O=C(O)C=CC(=O)O.

What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid?

The InChIKey is NMKNBSFGOFCQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.C4H4O4/c28-22(21-25-23(29-26-21)20-9-5-2-6-10-20)24-14-11-18-12-15-27(16-13-18)17-19-7-3-1-4-8-19;5-3(6)1-2-4(7)8/h1-10,18H,11-17H2,(H,24,28);1-2H,(H,5,6)(H,7,8).

What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid?

N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid has a molecular weight of 506.56 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid is sourced from PubChem (CID 67703873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).