5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole

C21H23N5O4 — CID 128973551

IUPAC5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
SMILESCOC1(c2nc(-c3ccccn3)no2)CCN(C(C)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H23N5O4/c1-15(16-6-5-7-17(14-16)26(27)28)25-12-9-21(29-2,10-13-25)20-23-19(24-30-20)18-8-3-4-11-22-18/h3-8,11,14-15H,9-10,12-13H2,1-2H3
InChIKeyDCWUZKWZVNXFOO-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.74
Rot. Bonds6

About 5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole

5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole (PubChem CID 128973551) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
PubChem CID128973551
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
SMILESCOC1(c2nc(-c3ccccn3)no2)CCN(C(C)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H23N5O4/c1-15(16-6-5-7-17(14-16)26(27)28)25-12-9-21(29-2,10-13-25)20-23-19(24-30-20)18-8-3-4-11-22-18/h3-8,11,14-15H,9-10,12-13H2,1-2H3
InChIKeyDCWUZKWZVNXFOO-UHFFFAOYSA-N
XLogP3.74
TPSA107.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
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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Related Compounds

1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
5-(3-benzhydryloxy-5-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 141440436
5-(4-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 867097
2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine
CID 97306567
N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119923683
(3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone
CID 47056683
2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile
CID 133299660
5-(4-methoxy-3-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 2183720
3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide
CID 55682830
1-[(1R)-1-(3-nitrophenyl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine
CID 8754233
5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 56575096
4-(3-nitrophenyl)-2,6-dipyridin-2-ylpyridine
CID 12990785

Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole (CID 128973551) is 5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole is COC1(c2nc(-c3ccccn3)no2)CCN(C(C)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole?
The InChIKey is DCWUZKWZVNXFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-15(16-6-5-7-17(14-16)26(27)28)25-12-9-21(29-2,10-13-25)20-23-19(24-30-20)18-8-3-4-11-22-18/h3-8,11,14-15H,9-10,12-13H2,1-2H3.
What are the key properties of 5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole?
5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole has a molecular weight of 409.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-1-[1-(3-nitrophenyl)ethyl]piperidin-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 128973551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).