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

C19H16N6O7 — CID 17083765

IUPAC3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NCCNC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C19H16N6O7/c26-16(10-12-4-6-14(7-5-12)24(28)29)20-8-9-21-18(27)19-22-17(23-32-19)13-2-1-3-15(11-13)25(30)31/h1-7,11H,8-10H2,(H,20,26)(H,21,27)
InChIKeyVICQVQXKFRLRKV-UHFFFAOYSA-N
MW440.37 g/mol
LogP1.64
Rot. Bonds9

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

3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083765) has the molecular formula C19H16N6O7 and a molecular weight of 440.37 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083765
Molecular FormulaC19H16N6O7
Molecular Weight440.37 g/mol
Exact Mass440.11
IUPAC Name3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NCCNC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C19H16N6O7/c26-16(10-12-4-6-14(7-5-12)24(28)29)20-8-9-21-18(27)19-22-17(23-32-19)13-2-1-3-15(11-13)25(30)31/h1-7,11H,8-10H2,(H,20,26)(H,21,27)
InChIKeyVICQVQXKFRLRKV-UHFFFAOYSA-N
XLogP1.64
TPSA183.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083619
3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083723
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083780
N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083190
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083762
3-(3-methylphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083869
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 8836810
N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084378
N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084360
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290151
3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084303

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083765) is 3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(Cc1ccc([N+](=O)[O-])cc1)NCCNC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is VICQVQXKFRLRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O7/c26-16(10-12-4-6-14(7-5-12)24(28)29)20-8-9-21-18(27)19-22-17(23-32-19)13-2-1-3-15(11-13)25(30)31/h1-7,11H,8-10H2,(H,20,26)(H,21,27).
What are the key properties of 3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).