N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide

C22H15N5O5 — CID 14469211

IUPACN-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide
SMILESO=C(N(/N=C/c1ccccc1)c1ccccc1)n1nc(-c2ccc([N+](=O)[O-])cc2)oc1=O
InChIInChI=1S/C22H15N5O5/c28-21(25(18-9-5-2-6-10-18)23-15-16-7-3-1-4-8-16)26-22(29)32-20(24-26)17-11-13-19(14-12-17)27(30)31/h1-15H/b23-15+
InChIKeyYIRVSTXOHJFLNY-HZHRSRAPSA-N
MW429.39 g/mol
LogP3.92
Rot. Bonds5

About N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide

N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide (PubChem CID 14469211) has the molecular formula C22H15N5O5 and a molecular weight of 429.39 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide
PubChem CID14469211
Molecular FormulaC22H15N5O5
Molecular Weight429.39 g/mol
Exact Mass429.11
IUPAC NameN-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide
SMILESO=C(N(/N=C/c1ccccc1)c1ccccc1)n1nc(-c2ccc([N+](=O)[O-])cc2)oc1=O
InChIInChI=1S/C22H15N5O5/c28-21(25(18-9-5-2-6-10-18)23-15-16-7-3-1-4-8-16)26-22(29)32-20(24-26)17-11-13-19(14-12-17)27(30)31/h1-15H/b23-15+
InChIKeyYIRVSTXOHJFLNY-HZHRSRAPSA-N
XLogP3.92
TPSA123.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-Nitrophenyl)-3-(4-trifluoromethylphenyl)3H-[1,3,4]oxadiazole-2-one
CID 66969259
benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate
CID 46188993
N-[(E)-benzylideneamino]-5-(4-fluorophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide
CID 14469210
N-[(E)-benzylideneamino]-2-oxo-N,5-diphenyl-1,3,4-oxadiazole-3-carboxamide
CID 14469206
N-[(E)-benzylideneamino]-5-(4-methylphenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide
CID 14469207

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide (CID 14469211) is N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide is O=C(N(/N=C/c1ccccc1)c1ccccc1)n1nc(-c2ccc([N+](=O)[O-])cc2)oc1=O.
What is the InChIKey of N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide?
The InChIKey is YIRVSTXOHJFLNY-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H15N5O5/c28-21(25(18-9-5-2-6-10-18)23-15-16-7-3-1-4-8-16)26-22(29)32-20(24-26)17-11-13-19(14-12-17)27(30)31/h1-15H/b23-15+.
What are the key properties of N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide?
N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide has a molecular weight of 429.39 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 14469211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).