N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

C31H42N4O2 — CID 126634770

About N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 126634770) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 126634770
• Molecular Formula: C31H42N4O2
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.33
• IUPAC Name: N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
• SMILES: Cc1oc(-c2cccc3cccc(C)c23)nc1CN1CCC(C(=O)NCCCN2CCCCCC2)CC1
• InChI: InChI=1S/C31H42N4O2/c1-23-10-7-11-25-12-8-13-27(29(23)25)31-33-28(24(2)37-31)22-35-20-14-26(15-21-35)30(36)32-16-9-19-34-17-5-3-4-6-18-34/h7-8,10-13,26H,3-6,9,14-22H2,1-2H3,(H,32,36)
• InChIKey: SAJQRLQDEIDTND-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (CID 126634770) is N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is Cc1oc(-c2cccc3cccc(C)c23)nc1CN1CCC(C(=O)NCCCN2CCCCCC2)CC1.

What is the InChIKey of N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?

The InChIKey is SAJQRLQDEIDTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-23-10-7-11-25-12-8-13-27(29(23)25)31-33-28(24(2)37-31)22-35-20-14-26(15-21-35)30(36)32-16-9-19-34-17-5-3-4-6-18-34/h7-8,10-13,26H,3-6,9,14-22H2,1-2H3,(H,32,36).

What are the key properties of N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?

N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 502.70 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 126634770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).