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

C32H40N4O4 — CID 154683777

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

N-[2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]cyclohexanecarboxamide (PubChem CID 154683777) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]cyclohexanecarboxamide
• PubChem CID: 154683777
• Molecular Formula: C32H40N4O4
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.30
• IUPAC Name: N-[2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]cyclohexanecarboxamide
• SMILES: CCOc1ncc(-c2cccc(NC(=O)C3CCCCC3)c2CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)o1
• InChI: InChI=1S/C32H40N4O4/c1-2-38-30-33-20-26(39-30)23-9-6-10-25(34-28(37)22-7-4-3-5-8-22)24(23)19-31-13-16-32(17-14-31,18-15-31)29-35-27(36-40-29)21-11-12-21/h6,9-10,20-22H,2-5,7-8,11-19H2,1H3,(H,34,37)
• InChIKey: NECIQMHUGUBPNA-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]cyclohexanecarboxamide (CID 154683777) is N-[2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]cyclohexanecarboxamide is CCOc1ncc(-c2cccc(NC(=O)C3CCCCC3)c2CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)o1.

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

The InChIKey is NECIQMHUGUBPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-2-38-30-33-20-26(39-30)23-9-6-10-25(34-28(37)22-7-4-3-5-8-22)24(23)19-31-13-16-32(17-14-31,18-15-31)29-35-27(36-40-29)21-11-12-21/h6,9-10,20-22H,2-5,7-8,11-19H2,1H3,(H,34,37).

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

N-[2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]cyclohexanecarboxamide has a molecular weight of 544.70 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 154683777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).