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

C20H23IN6O5 — CID 17084961

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

N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084961) has the molecular formula C20H23IN6O5 and a molecular weight of 554.35 g/mol. Its IUPAC name is N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084961
• Molecular Formula: C20H23IN6O5
• Molecular Weight: 554.35 g/mol
• Exact Mass: 554.08
• IUPAC Name: N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CCOc1ccc(C(=O)NCCNC(=O)c2nc(Cn3cc(I)cn3)no2)cc1OCC
• InChI: InChI=1S/C20H23IN6O5/c1-3-30-15-6-5-13(9-16(15)31-4-2)18(28)22-7-8-23-19(29)20-25-17(26-32-20)12-27-11-14(21)10-24-27/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,22,28)(H,23,29)
• InChIKey: VKRJQBYJUMFWHU-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 133.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.35
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084961) is N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is CCOc1ccc(C(=O)NCCNC(=O)c2nc(Cn3cc(I)cn3)no2)cc1OCC.

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

The InChIKey is VKRJQBYJUMFWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN6O5/c1-3-30-15-6-5-13(9-16(15)31-4-2)18(28)22-7-8-23-19(29)20-25-17(26-32-20)12-27-11-14(21)10-24-27/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,22,28)(H,23,29).

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

N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 554.35 g/mol, XLogP of 1.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).