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

C27H29N5O8 — CID 67703794

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

N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid (PubChem CID 67703794) has the molecular formula C27H29N5O8 and a molecular weight of 551.56 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid.

Molecular Properties

• Compound Name: N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid
• PubChem CID: 67703794
• Molecular Formula: C27H29N5O8
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.20
• IUPAC Name: N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid
• SMILES: O=C(NCCC1CCN(Cc2ccccc2)CC1)c1noc(-c2cccc([N+](=O)[O-])c2)n1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C23H25N5O4.C4H4O4/c29-22(21-25-23(32-26-21)19-7-4-8-20(15-19)28(30)31)24-12-9-17-10-13-27(14-11-17)16-18-5-2-1-3-6-18;5-3(6)1-2-4(7)8/h1-8,15,17H,9-14,16H2,(H,24,29);1-2H,(H,5,6)(H,7,8)
• InChIKey: DCLPPIXSBSZDMF-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 189.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid?

The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid (CID 67703794) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid.

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

The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid is O=C(NCCC1CCN(Cc2ccccc2)CC1)c1noc(-c2cccc([N+](=O)[O-])c2)n1.O=C(O)C=CC(=O)O.

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

The InChIKey is DCLPPIXSBSZDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4.C4H4O4/c29-22(21-25-23(32-26-21)19-7-4-8-20(15-19)28(30)31)24-12-9-17-10-13-27(14-11-17)16-18-5-2-1-3-6-18;5-3(6)1-2-4(7)8/h1-8,15,17H,9-14,16H2,(H,24,29);1-2H,(H,5,6)(H,7,8).

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

N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid has a molecular weight of 551.56 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid is sourced from PubChem (CID 67703794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).