N-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide

C23H20N4O4 — CID 11247038

IUPACN-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide
SMILESCCNC(=O)c1ccc(C2=NOC(c3cccc([N+](=O)[O-])c3)N2c2ccccc2)cc1
InChIInChI=1S/C23H20N4O4/c1-2-24-22(28)17-13-11-16(12-14-17)21-25-31-23(26(21)19-8-4-3-5-9-19)18-7-6-10-20(15-18)27(29)30/h3-15,23H,2H2,1H3,(H,24,28)
InChIKeyPPHDTNCLTDMMIC-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.24
Rot. Bonds6

About N-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide

N-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 11247038) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID11247038
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC NameN-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide
SMILESCCNC(=O)c1ccc(C2=NOC(c3cccc([N+](=O)[O-])c3)N2c2ccccc2)cc1
InChIInChI=1S/C23H20N4O4/c1-2-24-22(28)17-13-11-16(12-14-17)21-25-31-23(26(21)19-8-4-3-5-9-19)18-7-6-10-20(15-18)27(29)30/h3-15,23H,2H2,1H3,(H,24,28)
InChIKeyPPHDTNCLTDMMIC-UHFFFAOYSA-N
XLogP4.24
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
4-[5-(4-methoxyphenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid
CID 101241653
3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866509
N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide
CID 19281844
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 6961548
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-ethyl-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121474
N-ethylbenzamide
CID 160772566
methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 17384172
(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 1480723
3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 3758611
(3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one
CID 102287574

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide (CID 11247038) is N-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide is CCNC(=O)c1ccc(C2=NOC(c3cccc([N+](=O)[O-])c3)N2c2ccccc2)cc1.
What is the InChIKey of N-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is PPHDTNCLTDMMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-2-24-22(28)17-13-11-16(12-14-17)21-25-31-23(26(21)19-8-4-3-5-9-19)18-7-6-10-20(15-18)27(29)30/h3-15,23H,2H2,1H3,(H,24,28).
What are the key properties of N-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide?
N-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 416.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-(3-nitrophenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 11247038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).