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

C33H42N4O4 — CID 154683785

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

N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide (PubChem CID 154683785) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide
• PubChem CID: 154683785
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide
• SMILES: Cc1noc(C23CCC(CN(C(=O)C4CCCCC4)c4cccc(-c5cnc(C6CCOCC6)o5)c4)(CC2)CC3)n1
• InChI: InChI=1S/C33H42N4O4/c1-23-35-31(41-36-23)33-15-12-32(13-16-33,14-17-33)22-37(30(38)25-6-3-2-4-7-25)27-9-5-8-26(20-27)28-21-34-29(40-28)24-10-18-39-19-11-24/h5,8-9,20-21,24-25H,2-4,6-7,10-19,22H2,1H3
• InChIKey: HBUKJMYKLPQWGT-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 94.49 Ų
• 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	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide (CID 154683785) is N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide is Cc1noc(C23CCC(CN(C(=O)C4CCCCC4)c4cccc(-c5cnc(C6CCOCC6)o5)c4)(CC2)CC3)n1.

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

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

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

N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 558.72 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 154683785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).