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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Related Compounds

1,2,4-Oxadiazole, 3,5-bis(3-pyridinyl)-
CID 577830
5-(4-Nitrophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 867087
3-(5-Pyridin-3-yl-[1,2,4]oxadiazol-3-yl)-quinolin-2-ol
CID 647656
2-[5-(3-Pyridinyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 798247
3-Phenyl-5-(3-pyridyl)-1,2,4-oxadiazole
CID 1122276
N-Benzyl-N-methyl-2-nitro-4-[3-(pyridin-4-YL)-1,2,4-oxadiazol-5-YL]aniline
CID 16016004
2-Nitro-N-(1-phenylethyl)-4-[3-(pyridin-4-YL)-1,2,4-oxadiazol-5-YL]aniline
CID 16016012
N-Ethyl-2-nitro-4-[3-(pyridin-2-YL)-1,2,4-oxadiazol-5-YL]aniline
CID 16016016
N-Butyl-2-nitro-4-[3-(pyridin-2-YL)-1,2,4-oxadiazol-5-YL]aniline
CID 16016036
2-Nitro-N-(propan-2-YL)-4-[3-(pyridin-2-YL)-1,2,4-oxadiazol-5-YL]aniline
CID 16016038
N,N-diethyl-2-nitro-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 16016042
N-Benzyl-2-nitro-4-[3-(pyridin-2-YL)-1,2,4-oxadiazol-5-YL]aniline
CID 16016046

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).