3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C23H26N4O8 — CID 17083952

About 3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083952) has the molecular formula C23H26N4O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17083952
• Molecular Formula: C23H26N4O8
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.18
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: COc1ccc(-c2noc(C(=O)NCCNC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1OC
• InChI: InChI=1S/C23H26N4O8/c1-30-15-7-6-13(10-16(15)31-2)20-26-23(35-27-20)22(29)25-9-8-24-21(28)14-11-17(32-3)19(34-5)18(12-14)33-4/h6-7,10-12H,8-9H2,1-5H3,(H,24,28)(H,25,29)
• InChIKey: YHCPFSKQKCENAI-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 143.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083952) is 3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(-c2noc(C(=O)NCCNC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1OC.

What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is YHCPFSKQKCENAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O8/c1-30-15-7-6-13(10-16(15)31-2)20-26-23(35-27-20)22(29)25-9-8-24-21(28)14-11-17(32-3)19(34-5)18(12-14)33-4/h6-7,10-12H,8-9H2,1-5H3,(H,24,28)(H,25,29).

What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 486.48 g/mol, XLogP of 1.94, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).