3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole

C19H18N6O3 — CID 66709295

IUPAC3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])c(C2C/C(=C/c3noc(-c4ccncc4)n3)CCN2)n1
InChIInChI=1S/C19H18N6O3/c1-12-2-3-16(25(26)27)18(22-12)15-10-13(4-9-21-15)11-17-23-19(28-24-17)14-5-7-20-8-6-14/h2-3,5-8,11,15,21H,4,9-10H2,1H3/b13-11+
InChIKeySPXNKNQTRIMJHB-ACCUITESSA-N
MW378.39 g/mol
LogP3.25
Rot. Bonds4

About 3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole

3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 66709295) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID66709295
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])c(C2C/C(=C/c3noc(-c4ccncc4)n3)CCN2)n1
InChIInChI=1S/C19H18N6O3/c1-12-2-3-16(25(26)27)18(22-12)15-10-13(4-9-21-15)11-17-23-19(28-24-17)14-5-7-20-8-6-14/h2-3,5-8,11,15,21H,4,9-10H2,1H3/b13-11+
InChIKeySPXNKNQTRIMJHB-ACCUITESSA-N
XLogP3.25
TPSA119.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
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-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole (CID 66709295) is 3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole is Cc1ccc([N+](=O)[O-])c(C2C/C(=C/c3noc(-c4ccncc4)n3)CCN2)n1.
What is the InChIKey of 3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is SPXNKNQTRIMJHB-ACCUITESSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-12-2-3-16(25(26)27)18(22-12)15-10-13(4-9-21-15)11-17-23-19(28-24-17)14-5-7-20-8-6-14/h2-3,5-8,11,15,21H,4,9-10H2,1H3/b13-11+.
What are the key properties of 3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole?
3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 378.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[2-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 66709295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).