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

C28H34ClN5O2 — CID 43927966

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

1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 43927966) has the molecular formula C28H34ClN5O2 and a molecular weight of 508.07 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 43927966
• Molecular Formula: C28H34ClN5O2
• Molecular Weight: 508.07 g/mol
• Exact Mass: 507.24
• IUPAC Name: 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
• SMILES: CC1CCCN(c2ccc(CNC(=O)C3CCN(Cc4nc(-c5ccccc5Cl)no4)CC3)cc2)C1
• InChI: InChI=1S/C28H34ClN5O2/c1-20-5-4-14-34(18-20)23-10-8-21(9-11-23)17-30-28(35)22-12-15-33(16-13-22)19-26-31-27(32-36-26)24-6-2-3-7-25(24)29/h2-3,6-11,20,22H,4-5,12-19H2,1H3,(H,30,35)
• InChIKey: JVNKPGAOEHONLY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.07
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide (CID 43927966) is 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide is CC1CCCN(c2ccc(CNC(=O)C3CCN(Cc4nc(-c5ccccc5Cl)no4)CC3)cc2)C1.

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

The InChIKey is JVNKPGAOEHONLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O2/c1-20-5-4-14-34(18-20)23-10-8-21(9-11-23)17-30-28(35)22-12-15-33(16-13-22)19-26-31-27(32-36-26)24-6-2-3-7-25(24)29/h2-3,6-11,20,22H,4-5,12-19H2,1H3,(H,30,35).

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

1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 508.07 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43927966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).