3-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C24H21N5O6 — CID 17084446

About 3-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084446) has the molecular formula C24H21N5O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is 3-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084446
• Molecular Formula: C24H21N5O6
• Molecular Weight: 475.46 g/mol
• Exact Mass: 475.15
• IUPAC Name: 3-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1c(-c2noc(C(=O)NCCNC(=O)COc3ccc4ccccc4c3)n2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H21N5O6/c1-15-19(7-4-8-20(15)29(32)33)22-27-24(35-28-22)23(31)26-12-11-25-21(30)14-34-18-10-9-16-5-2-3-6-17(16)13-18/h2-10,13H,11-12,14H2,1H3,(H,25,30)(H,26,31)
• InChIKey: VMUZYHDZUGXURG-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 149.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.46
LogP ≤ 5	3.03
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-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084446) is 3-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1c(-c2noc(C(=O)NCCNC(=O)COc3ccc4ccccc4c3)n2)cccc1[N+](=O)[O-].

What is the InChIKey of 3-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is VMUZYHDZUGXURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O6/c1-15-19(7-4-8-20(15)29(32)33)22-27-24(35-28-22)23(31)26-12-11-25-21(30)14-34-18-10-9-16-5-2-3-6-17(16)13-18/h2-10,13H,11-12,14H2,1H3,(H,25,30)(H,26,31).

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

3-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 475.46 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).