N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide

C33H42N4O4 — CID 162390202

About N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide

N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide (PubChem CID 162390202) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide
• PubChem CID: 162390202
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide
• SMILES: Cc1noc(C23CCC(Cc4c(NC(=O)C5CCCCC5)cccc4-c4cnc(C5CCOCC5)o4)(CC2)CC3)n1
• InChI: InChI=1S/C33H42N4O4/c1-22-35-31(41-37-22)33-15-12-32(13-16-33,14-17-33)20-26-25(28-21-34-30(40-28)24-10-18-39-19-11-24)8-5-9-27(26)36-29(38)23-6-3-2-4-7-23/h5,8-9,21,23-24H,2-4,6-7,10-20H2,1H3,(H,36,38)
• InChIKey: QKIHRMHJEBBJBN-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide?

The IUPAC name of N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide (CID 162390202) is N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide is Cc1noc(C23CCC(Cc4c(NC(=O)C5CCCCC5)cccc4-c4cnc(C5CCOCC5)o4)(CC2)CC3)n1.

What is the InChIKey of N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide?

The InChIKey is QKIHRMHJEBBJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-22-35-31(41-37-22)33-15-12-32(13-16-33,14-17-33)20-26-25(28-21-34-30(40-28)24-10-18-39-19-11-24)8-5-9-27(26)36-29(38)23-6-3-2-4-7-23/h5,8-9,21,23-24H,2-4,6-7,10-20H2,1H3,(H,36,38).

What are the key properties of N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide?

N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 558.72 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 162390202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).