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

C26H33N3O4 — CID 35582810

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

N-[(2S)-2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 35582810) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[(2S)-2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 35582810
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: N-[(2S)-2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide
• SMILES: CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccco3)N3CCCCCC3)no2)cc1
• InChI: InChI=1S/C26H33N3O4/c1-19(2)18-32-21-11-9-20(10-12-21)25-16-22(28-33-25)26(30)27-17-23(24-8-7-15-31-24)29-13-5-3-4-6-14-29/h7-12,15-16,19,23H,3-6,13-14,17-18H2,1-2H3,(H,27,30)/t23-/m0/s1
• InChIKey: DIRKZXGSTQJDFP-QHCPKHFHSA-N
• XLogP: 5.32
• TPSA: 80.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide (CID 35582810) is N-[(2S)-2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[(2S)-2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide is CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccco3)N3CCCCCC3)no2)cc1.

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

The InChIKey is DIRKZXGSTQJDFP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-19(2)18-32-21-11-9-20(10-12-21)25-16-22(28-33-25)26(30)27-17-23(24-8-7-15-31-24)29-13-5-3-4-6-14-29/h7-12,15-16,19,23H,3-6,13-14,17-18H2,1-2H3,(H,27,30)/t23-/m0/s1.

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

N-[(2S)-2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-5-[4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 35582810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).