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

C29H37N5O2 — CID 43930241

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

1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 43930241) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
• PubChem CID: 43930241
• Molecular Formula: C29H37N5O2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.29
• IUPAC Name: 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
• SMILES: Cc1cccc(-c2noc(CN3CCCC(C(=O)NCc4ccc(N5CCCC(C)C5)cc4)C3)n2)c1
• InChI: InChI=1S/C29H37N5O2/c1-21-6-3-8-24(16-21)28-31-27(36-32-28)20-33-14-5-9-25(19-33)29(35)30-17-23-10-12-26(13-11-23)34-15-4-7-22(2)18-34/h3,6,8,10-13,16,22,25H,4-5,7,9,14-15,17-20H2,1-2H3,(H,30,35)
• InChIKey: PVQRUHLPXBTSHB-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	4.81
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-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-3-carboxamide?

The IUPAC name of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-3-carboxamide (CID 43930241) is 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-3-carboxamide is Cc1cccc(-c2noc(CN3CCCC(C(=O)NCc4ccc(N5CCCC(C)C5)cc4)C3)n2)c1.

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

The InChIKey is PVQRUHLPXBTSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-21-6-3-8-24(16-21)28-31-27(36-32-28)20-33-14-5-9-25(19-33)29(35)30-17-23-10-12-26(13-11-23)34-15-4-7-22(2)18-34/h3,6,8,10-13,16,22,25H,4-5,7,9,14-15,17-20H2,1-2H3,(H,30,35).

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

1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 487.65 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43930241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).