3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C19H16ClN5O6 — CID 17083580

About 3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083580) has the molecular formula C19H16ClN5O6 and a molecular weight of 445.82 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17083580
• Molecular Formula: C19H16ClN5O6
• Molecular Weight: 445.82 g/mol
• Exact Mass: 445.08
• IUPAC Name: 3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: COc1ccc(Cl)cc1-c1noc(C(=O)NCCNC(=O)c2ccccc2[N+](=O)[O-])n1
• InChI: InChI=1S/C19H16ClN5O6/c1-30-15-7-6-11(20)10-13(15)16-23-19(31-24-16)18(27)22-9-8-21-17(26)12-4-2-3-5-14(12)25(28)29/h2-7,10H,8-9H2,1H3,(H,21,26)(H,22,27)
• InChIKey: IRNSAOJZIYGUMJ-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 149.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.82
LogP ≤ 5	2.47
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083580) is 3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(Cl)cc1-c1noc(C(=O)NCCNC(=O)c2ccccc2[N+](=O)[O-])n1.

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

The InChIKey is IRNSAOJZIYGUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O6/c1-30-15-7-6-11(20)10-13(15)16-23-19(31-24-16)18(27)22-9-8-21-17(26)12-4-2-3-5-14(12)25(28)29/h2-7,10H,8-9H2,1H3,(H,21,26)(H,22,27).

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

3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 445.82 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).