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

C24H20N6O5 — CID 71689807

IUPAC5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccn3)no2)ccc1N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H20N6O5/c31-30(32)20-13-16(24-26-23(27-35-24)18-3-1-2-8-25-18)4-6-19(20)29-11-9-28(10-12-29)17-5-7-21-22(14-17)34-15-33-21/h1-8,13-14H,9-12,15H2
InChIKeyASNDZUSYVJZVQI-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.76
Rot. Bonds5

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

5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole (PubChem CID 71689807) has the molecular formula C24H20N6O5 and a molecular weight of 472.46 g/mol. Its IUPAC name is 5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole
PubChem CID71689807
Molecular FormulaC24H20N6O5
Molecular Weight472.46 g/mol
Exact Mass472.15
IUPAC Name5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccn3)no2)ccc1N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H20N6O5/c31-30(32)20-13-16(24-26-23(27-35-24)18-3-1-2-8-25-18)4-6-19(20)29-11-9-28(10-12-29)17-5-7-21-22(14-17)34-15-33-21/h1-8,13-14H,9-12,15H2
InChIKeyASNDZUSYVJZVQI-UHFFFAOYSA-N
XLogP3.76
TPSA119.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole (CID 71689807) is 5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole is O=[N+]([O-])c1cc(-c2nc(-c3ccccn3)no2)ccc1N1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole?
The InChIKey is ASNDZUSYVJZVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O5/c31-30(32)20-13-16(24-26-23(27-35-24)18-3-1-2-8-25-18)4-6-19(20)29-11-9-28(10-12-29)17-5-7-21-22(14-17)34-15-33-21/h1-8,13-14H,9-12,15H2.
What are the key properties of 5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole?
5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole has a molecular weight of 472.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 71689807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).