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

C14H16N4O3 — CID 104637697

IUPAC5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(C3CCCNC3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-9-7-10(4-5-12(9)18(19)20)14-16-13(17-21-14)11-3-2-6-15-8-11/h4-5,7,11,15H,2-3,6,8H2,1H3
InChIKeyWHDZLPDWUQNVPU-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.42
Rot. Bonds3

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

5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole (PubChem CID 104637697) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
PubChem CID104637697
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(C3CCCNC3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-9-7-10(4-5-12(9)18(19)20)14-16-13(17-21-14)11-3-2-6-15-8-11/h4-5,7,11,15H,2-3,6,8H2,1H3
InChIKeyWHDZLPDWUQNVPU-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-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 94939484
5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 104637682
5-(4-methylsulfanylphenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 79205715
4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 137002863
5-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 86326580
5-(2,6-difluorophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63024920
5-(1-methylpyrazol-4-yl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63024578
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride
CID 120961396
3-(azetidin-3-yl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 84681088
1-[4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one
CID 167832242
5-(5-methylpyrazin-2-yl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63025950
6-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)-1H-pyridin-2-one
CID 114040481

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole (CID 104637697) is 5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole is Cc1cc(-c2nc(C3CCCNC3)no2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole?
The InChIKey is WHDZLPDWUQNVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-7-10(4-5-12(9)18(19)20)14-16-13(17-21-14)11-3-2-6-15-8-11/h4-5,7,11,15H,2-3,6,8H2,1H3.
What are the key properties of 5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole?
5-(3-methyl-4-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-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 104637697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).