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

C16H13Cl2IN6O3 — CID 17084945

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

N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084945) has the molecular formula C16H13Cl2IN6O3 and a molecular weight of 535.13 g/mol. Its IUPAC name is N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084945
• Molecular Formula: C16H13Cl2IN6O3
• Molecular Weight: 535.13 g/mol
• Exact Mass: 533.95
• IUPAC Name: N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: O=C(NCCNC(=O)c1cc(Cl)ccc1Cl)c1nc(Cn2cc(I)cn2)no1
• InChI: InChI=1S/C16H13Cl2IN6O3/c17-9-1-2-12(18)11(5-9)14(26)20-3-4-21-15(27)16-23-13(24-28-16)8-25-7-10(19)6-22-25/h1-2,5-7H,3-4,8H2,(H,20,26)(H,21,27)
• InChIKey: OJDBLSFAXVNAIG-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 114.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.13
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084945) is N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1cc(Cl)ccc1Cl)c1nc(Cn2cc(I)cn2)no1.

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

The InChIKey is OJDBLSFAXVNAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2IN6O3/c17-9-1-2-12(18)11(5-9)14(26)20-3-4-21-15(27)16-23-13(24-28-16)8-25-7-10(19)6-22-25/h1-2,5-7H,3-4,8H2,(H,20,26)(H,21,27).

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

N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 535.13 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).