N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide

C29H37N3O3 — CID 35582783

About N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide

N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 35582783) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 35582783
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)N2CCCCCC2)cc1
• InChI: InChI=1S/C29H37N3O3/c1-21(2)20-34-25-14-12-24(13-15-25)28-18-26(31-35-28)29(33)30-19-27(23-10-8-22(3)9-11-23)32-16-6-4-5-7-17-32/h8-15,18,21,27H,4-7,16-17,19-20H2,1-3H3,(H,30,33)/t27-/m1/s1
• InChIKey: DDDZWVOTFFZDSK-HHHXNRCGSA-N
• XLogP: 6.03
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide (CID 35582783) is N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide is Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)N2CCCCCC2)cc1.

What is the InChIKey of N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide?

The InChIKey is DDDZWVOTFFZDSK-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-21(2)20-34-25-14-12-24(13-15-25)28-18-26(31-35-28)29(33)30-19-27(23-10-8-22(3)9-11-23)32-16-6-4-5-7-17-32/h8-15,18,21,27H,4-7,16-17,19-20H2,1-3H3,(H,30,33)/t27-/m1/s1.

What are the key properties of N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide?

N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 35582783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).