5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole

C13H15N5O3 — CID 63342700

IUPAC5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nc(CN3CCNCC3)no2)c1
InChIInChI=1S/C13H15N5O3/c19-18(20)11-3-1-2-10(8-11)13-15-12(16-21-13)9-17-6-4-14-5-7-17/h1-3,8,14H,4-7,9H2
InChIKeyFFUCZBLHZQSIJN-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.05
Rot. Bonds4

About 5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole

5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 63342700) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID63342700
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC Name5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nc(CN3CCNCC3)no2)c1
InChIInChI=1S/C13H15N5O3/c19-18(20)11-3-1-2-10(8-11)13-15-12(16-21-13)9-17-6-4-14-5-7-17/h1-3,8,14H,4-7,9H2
InChIKeyFFUCZBLHZQSIJN-UHFFFAOYSA-N
XLogP1.05
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
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-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324976
5-naphthalen-2-yl-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 42879628
5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906393
5-(4-methylphenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 43348682
ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 158104892
[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42691954
N-[[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 55065625
5-(3-chloro-4-methylphenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342148
5-(3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63692611
5-(1-methylpyrazol-4-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342184
2-(3-nitrophenyl)-1-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
CID 2760218
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859522

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (CID 63342700) is 5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cccc(-c2nc(CN3CCNCC3)no2)c1.
What is the InChIKey of 5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is FFUCZBLHZQSIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c19-18(20)11-3-1-2-10(8-11)13-15-12(16-21-13)9-17-6-4-14-5-7-17/h1-3,8,14H,4-7,9H2.
What are the key properties of 5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 289.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 63342700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).