N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

C18H19IN6O4 — CID 17084970

About N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084970) has the molecular formula C18H19IN6O4 and a molecular weight of 510.29 g/mol. Its IUPAC name is N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084970
• Molecular Formula: C18H19IN6O4
• Molecular Weight: 510.29 g/mol
• Exact Mass: 510.05
• IUPAC Name: N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CCOc1ccccc1C(=O)NCCNC(=O)c1nc(Cn2cc(I)cn2)no1
• InChI: InChI=1S/C18H19IN6O4/c1-2-28-14-6-4-3-5-13(14)16(26)20-7-8-21-17(27)18-23-15(24-29-18)11-25-10-12(19)9-22-25/h3-6,9-10H,2,7-8,11H2,1H3,(H,20,26)(H,21,27)
• InChIKey: JKFBKFYOQHOFMQ-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 124.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.29
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084970) is N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is CCOc1ccccc1C(=O)NCCNC(=O)c1nc(Cn2cc(I)cn2)no1.

What is the InChIKey of N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is JKFBKFYOQHOFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN6O4/c1-2-28-14-6-4-3-5-13(14)16(26)20-7-8-21-17(27)18-23-15(24-29-18)11-25-10-12(19)9-22-25/h3-6,9-10H,2,7-8,11H2,1H3,(H,20,26)(H,21,27).

What are the key properties of N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 510.29 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).