5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole

C14H16N4O3 — CID 104637682

IUPAC5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1nc(C2CCCNC2)no1
InChIInChI=1S/C14H16N4O3/c1-9-4-5-11(18(19)20)7-12(9)14-16-13(17-21-14)10-3-2-6-15-8-10/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyYRHXCBGYRMURSI-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.42
Rot. Bonds3

About 5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole

5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole (PubChem CID 104637682) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
PubChem CID104637682
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1nc(C2CCCNC2)no1
InChIInChI=1S/C14H16N4O3/c1-9-4-5-11(18(19)20)7-12(9)14-16-13(17-21-14)10-3-2-6-15-8-10/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyYRHXCBGYRMURSI-UHFFFAOYSA-N
XLogP2.42
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 104637697
5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 94939484
3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 112571859
5-(2,6-difluorophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63024920
5-(2,4-dimethoxyphenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63026122
5-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 86326580
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961519
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961518
1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660638
6-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)-1H-pyridin-2-one
CID 114040481
5-(5-methylpyrazin-2-yl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63025950
5-(5-ethylfuran-2-yl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 79084471

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole (CID 104637682) is 5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole is Cc1ccc([N+](=O)[O-])cc1-c1nc(C2CCCNC2)no1.
What is the InChIKey of 5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole?
The InChIKey is YRHXCBGYRMURSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-4-5-11(18(19)20)7-12(9)14-16-13(17-21-14)10-3-2-6-15-8-10/h4-5,7,10,15H,2-3,6,8H2,1H3.
What are the key properties of 5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole?
5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole has a molecular weight of 288.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 104637682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).