1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide

C29H29ClN4O3 — CID 38158701

About 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 38158701) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide
• PubChem CID: 38158701
• Molecular Formula: C29H29ClN4O3
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide
• SMILES: O=C(Nc1cccc(OCCc2ccccc2)c1)C1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
• InChI: InChI=1S/C29H29ClN4O3/c30-24-11-9-22(10-12-24)28-32-27(37-33-28)20-34-16-13-23(14-17-34)29(35)31-25-7-4-8-26(19-25)36-18-15-21-5-2-1-3-6-21/h1-12,19,23H,13-18,20H2,(H,31,35)
• InChIKey: RBLKWUSPGDGKHE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide (CID 38158701) is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide is O=C(Nc1cccc(OCCc2ccccc2)c1)C1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.

What is the InChIKey of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide?

The InChIKey is RBLKWUSPGDGKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c30-24-11-9-22(10-12-24)28-32-27(37-33-28)20-34-16-13-23(14-17-34)29(35)31-25-7-4-8-26(19-25)36-18-15-21-5-2-1-3-6-21/h1-12,19,23H,13-18,20H2,(H,31,35).

What are the key properties of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide?

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(2-phenylethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 38158701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).