(E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide

C26H22N4O4 — CID 83279134

IUPAC(E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)Cc1ccccc1
InChIInChI=1S/C26H22N4O4/c31-25(16-11-20-7-3-1-4-8-20)29(19-21-9-5-2-6-10-21)18-17-24-27-26(28-34-24)22-12-14-23(15-13-22)30(32)33/h1-16H,17-19H2/b16-11+
InChIKeyPEQTXFFQIHUPGK-LFIBNONCSA-N
MW454.49 g/mol
LogP4.93
Rot. Bonds9

About (E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide

(E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 83279134) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is (E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID83279134
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name(E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)Cc1ccccc1
InChIInChI=1S/C26H22N4O4/c31-25(16-11-20-7-3-1-4-8-20)29(19-21-9-5-2-6-10-21)18-17-24-27-26(28-34-24)22-12-14-23(15-13-22)30(32)33/h1-16H,17-19H2/b16-11+
InChIKeyPEQTXFFQIHUPGK-LFIBNONCSA-N
XLogP4.93
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

(E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 91635403
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylprop-2-enamide
CID 171136530
N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 171136454
(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 99995976
N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propylacetamide
CID 90488564
4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
CID 91635629
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
(E)-N-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylprop-2-enamide
CID 83273342
(E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 18286259
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
N-benzyl-2-chloro-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290453
1-[benzyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 46150931

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide (CID 83279134) is (E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)Cc1ccccc1.
What is the InChIKey of (E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is PEQTXFFQIHUPGK-LFIBNONCSA-N. The full InChI is InChI=1S/C26H22N4O4/c31-25(16-11-20-7-3-1-4-8-20)29(19-21-9-5-2-6-10-21)18-17-24-27-26(28-34-24)22-12-14-23(15-13-22)30(32)33/h1-16H,17-19H2/b16-11+.
What are the key properties of (E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide?
(E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 454.49 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 83279134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).