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

C20H20N6O3 — CID 51000586

IUPAC3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(C=C3CCN(c4nc(C)ccc4[N+](=O)[O-])CC3)no2)n1
InChIInChI=1S/C20H20N6O3/c1-13-4-3-5-16(21-13)20-23-18(24-29-20)12-15-8-10-25(11-9-15)19-17(26(27)28)7-6-14(2)22-19/h3-7,12H,8-11H2,1-2H3
InChIKeyORXXDMQWSNPNMT-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.74
Rot. Bonds4

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

3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole (PubChem CID 51000586) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole
PubChem CID51000586
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(C=C3CCN(c4nc(C)ccc4[N+](=O)[O-])CC3)no2)n1
InChIInChI=1S/C20H20N6O3/c1-13-4-3-5-16(21-13)20-23-18(24-29-20)12-15-8-10-25(11-9-15)19-17(26(27)28)7-6-14(2)22-19/h3-7,12H,8-11H2,1-2H3
InChIKeyORXXDMQWSNPNMT-UHFFFAOYSA-N
XLogP3.74
TPSA111.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole (CID 51000586) is 3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole is Cc1cccc(-c2nc(C=C3CCN(c4nc(C)ccc4[N+](=O)[O-])CC3)no2)n1.
What is the InChIKey of 3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is ORXXDMQWSNPNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-13-4-3-5-16(21-13)20-23-18(24-29-20)12-15-8-10-25(11-9-15)19-17(26(27)28)7-6-14(2)22-19/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole?
3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 392.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 51000586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).