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

C24H22N6O4 — CID 46263717

IUPAC3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc(N2CCN(c3ccc(-c4noc(-c5ccccn5)n4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C24H22N6O4/c1-33-19-8-6-18(7-9-19)28-12-14-29(15-13-28)21-10-5-17(16-22(21)30(31)32)23-26-24(34-27-23)20-4-2-3-11-25-20/h2-11,16H,12-15H2,1H3
InChIKeyWRSKMVGGXRRBSF-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.04
Rot. Bonds6

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

3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole (PubChem CID 46263717) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole
PubChem CID46263717
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc(N2CCN(c3ccc(-c4noc(-c5ccccn5)n4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C24H22N6O4/c1-33-19-8-6-18(7-9-19)28-12-14-29(15-13-28)21-10-5-17(16-22(21)30(31)32)23-26-24(34-27-23)20-4-2-3-11-25-20/h2-11,16H,12-15H2,1H3
InChIKeyWRSKMVGGXRRBSF-UHFFFAOYSA-N
XLogP4.04
TPSA110.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 46264978
5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46265071
5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 71689807
3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
CID 46264899
2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263709
5-(4-methoxy-3-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 2183720
5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-3-propyl-1,2,4-oxadiazole
CID 46265048
N-cyclohexyl-2-nitro-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263710
1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine
CID 4782582
1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 55501508
3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole
CID 46263686
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole (CID 46263717) is 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole is COc1ccc(N2CCN(c3ccc(-c4noc(-c5ccccn5)n4)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole?
The InChIKey is WRSKMVGGXRRBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-33-19-8-6-18(7-9-19)28-12-14-29(15-13-28)21-10-5-17(16-22(21)30(31)32)23-26-24(34-27-23)20-4-2-3-11-25-20/h2-11,16H,12-15H2,1H3.
What are the key properties of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole?
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole has a molecular weight of 458.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 46263717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).