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

C24H22N6O4 — CID 46264978

IUPAC5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCOc1ccc(N2CCN(c3ccc(-c4nc(-c5cccnc5)no4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C24H22N6O4/c1-33-20-7-5-19(6-8-20)28-11-13-29(14-12-28)21-9-4-17(15-22(21)30(31)32)24-26-23(27-34-24)18-3-2-10-25-16-18/h2-10,15-16H,11-14H2,1H3
InChIKeyXYHLSYDVBOTOBP-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.04
Rot. Bonds6

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

5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole (PubChem CID 46264978) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
PubChem CID46264978
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCOc1ccc(N2CCN(c3ccc(-c4nc(-c5cccnc5)no4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C24H22N6O4/c1-33-20-7-5-19(6-8-20)28-11-13-29(14-12-28)21-9-4-17(15-22(21)30(31)32)24-26-23(27-34-24)18-3-2-10-25-16-18/h2-10,15-16H,11-14H2,1H3
InChIKeyXYHLSYDVBOTOBP-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

3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole
CID 46263717
3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
CID 46264899
3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole
CID 46263686
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline
CID 46264983
2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 67026095
5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-3-propyl-1,2,4-oxadiazole
CID 46265048
5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 71689807
5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46265071
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263676
5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 92703273
1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine
CID 4782582

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole (CID 46264978) is 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole is COc1ccc(N2CCN(c3ccc(-c4nc(-c5cccnc5)no4)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The InChIKey is XYHLSYDVBOTOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-33-20-7-5-19(6-8-20)28-11-13-29(14-12-28)21-9-4-17(15-22(21)30(31)32)24-26-23(27-34-24)18-3-2-10-25-16-18/h2-10,15-16H,11-14H2,1H3.
What are the key properties of 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-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 5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 46264978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).