3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C22H23N5O3 — CID 55626475

IUPAC3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(CN3CCN(C/C=C/c4ccccc4)CC3)n2)c1
InChIInChI=1S/C22H23N5O3/c28-27(29)20-10-4-9-19(16-20)22-23-21(30-24-22)17-26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18/h1-10,16H,11-15,17H2/b8-5+
InChIKeyOBVPHINOINJGQP-VMPITWQZSA-N
MW405.46 g/mol
LogP3.48
Rot. Bonds7

About 3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 55626475) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID55626475
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(CN3CCN(C/C=C/c4ccccc4)CC3)n2)c1
InChIInChI=1S/C22H23N5O3/c28-27(29)20-10-4-9-19(16-20)22-23-21(30-24-22)17-26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18/h1-10,16H,11-15,17H2/b8-5+
InChIKeyOBVPHINOINJGQP-VMPITWQZSA-N
XLogP3.48
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-[(4-benzylsulfonylpiperazin-1-yl)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55625629
5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906393
5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55626696
[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 38115370
5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55625614
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 38150575
3-[2-(difluoromethoxy)phenyl]-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 78807785
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
CID 2797585
(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

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 55626475) is 3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is O=[N+]([O-])c1cccc(-c2noc(CN3CCN(C/C=C/c4ccccc4)CC3)n2)c1.
What is the InChIKey of 3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is OBVPHINOINJGQP-VMPITWQZSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-27(29)20-10-4-9-19(16-20)22-23-21(30-24-22)17-26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18/h1-10,16H,11-15,17H2/b8-5+.
What are the key properties of 3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 405.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55626475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).