N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide

C31H40N4O3 — CID 53103512

About N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide

N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide (PubChem CID 53103512) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
• PubChem CID: 53103512
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
• SMILES: Cc1ccc(-c2nc3cc(C(=O)N4CCC(C(C)C(=O)NCCN5CCCCCC5)CC4)ccc3o2)cc1
• InChI: InChI=1S/C31H40N4O3/c1-22-7-9-25(10-8-22)30-33-27-21-26(11-12-28(27)38-30)31(37)35-18-13-24(14-19-35)23(2)29(36)32-15-20-34-16-5-3-4-6-17-34/h7-12,21,23-24H,3-6,13-20H2,1-2H3,(H,32,36)
• InChIKey: XNEHBDRICUYNEN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 78.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide?

The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide (CID 53103512) is N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide.

What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide?

The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide is Cc1ccc(-c2nc3cc(C(=O)N4CCC(C(C)C(=O)NCCN5CCCCCC5)CC4)ccc3o2)cc1.

What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide?

The InChIKey is XNEHBDRICUYNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-22-7-9-25(10-8-22)30-33-27-21-26(11-12-28(27)38-30)31(37)35-18-13-24(14-19-35)23(2)29(36)32-15-20-34-16-5-3-4-6-17-34/h7-12,21,23-24H,3-6,13-20H2,1-2H3,(H,32,36).

What are the key properties of N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide?

N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide has a molecular weight of 516.69 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 53103512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).