3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole

C24H22N6O3 — CID 46263686

IUPAC3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2noc(-c3cccnc3)n2)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H22N6O3/c31-30(32)22-15-19(23-26-24(33-27-23)20-7-4-10-25-16-20)8-9-21(22)29-13-11-28(12-14-29)17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2
InChIKeyPICGSWAGDIQUEL-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.03
Rot. Bonds6

About 3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole

3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole (PubChem CID 46263686) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole
PubChem CID46263686
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2noc(-c3cccnc3)n2)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H22N6O3/c31-30(32)22-15-19(23-26-24(33-27-23)20-7-4-10-25-16-20)8-9-21(22)29-13-11-28(12-14-29)17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2
InChIKeyPICGSWAGDIQUEL-UHFFFAOYSA-N
XLogP4.03
TPSA101.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole (CID 46263686) is 3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole is O=[N+]([O-])c1cc(-c2noc(-c3cccnc3)n2)ccc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole?
The InChIKey is PICGSWAGDIQUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c31-30(32)22-15-19(23-26-24(33-27-23)20-7-4-10-25-16-20)8-9-21(22)29-13-11-28(12-14-29)17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2.
What are the key properties of 3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole?
3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole has a molecular weight of 442.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 46263686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).