3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C20H22N4O4 — CID 98223366

About 3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 98223366) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 98223366
• Molecular Formula: C20H22N4O4
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.16
• IUPAC Name: 3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: NC(=O)Cc1ccc(OCc2noc(C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)n2)cc1
• InChI: InChI=1S/C20H22N4O4/c21-17(25)9-12-2-5-16(6-3-12)27-11-18-23-20(28-24-18)19(26)22-10-15-8-13-1-4-14(15)7-13/h1-6,13-15H,7-11H2,(H2,21,25)(H,22,26)/t13-,14-,15+/m0/s1
• InChIKey: JVEZCQDGFZMOGD-SOUVJXGZSA-N
• XLogP: 1.62
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 98223366) is 3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide is NC(=O)Cc1ccc(OCc2noc(C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)n2)cc1.

What is the InChIKey of 3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is JVEZCQDGFZMOGD-SOUVJXGZSA-N. The full InChI is InChI=1S/C20H22N4O4/c21-17(25)9-12-2-5-16(6-3-12)27-11-18-23-20(28-24-18)19(26)22-10-15-8-13-1-4-14(15)7-13/h1-6,13-15H,7-11H2,(H2,21,25)(H,22,26)/t13-,14-,15+/m0/s1.

What are the key properties of 3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 98223366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).