butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate

C26H29ClN4O4 — CID 43934263

About butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate

butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 43934263) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
• PubChem CID: 43934263
• Molecular Formula: C26H29ClN4O4
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.19
• IUPAC Name: butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)no3)C2)cc1
• InChI: InChI=1S/C26H29ClN4O4/c1-2-3-14-34-26(33)18-9-11-22(12-10-18)28-25(32)20-7-5-13-31(16-20)17-23-29-24(30-35-23)19-6-4-8-21(27)15-19/h4,6,8-12,15,20H,2-3,5,7,13-14,16-17H2,1H3,(H,28,32)
• InChIKey: BDWCYOZMJDLDEW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?

The IUPAC name of butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate (CID 43934263) is butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate.

What is the SMILES notation for butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?

The canonical SMILES for butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)no3)C2)cc1.

What is the InChIKey of butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?

The InChIKey is BDWCYOZMJDLDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-2-3-14-34-26(33)18-9-11-22(12-10-18)28-25(32)20-7-5-13-31(16-20)17-23-29-24(30-35-23)19-6-4-8-21(27)15-19/h4,6,8-12,15,20H,2-3,5,7,13-14,16-17H2,1H3,(H,28,32).

What are the key properties of butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate?

butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 497.00 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 43934263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).