5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

C16H20N4O3 — CID 87012419

IUPAC5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCCC1CCCCN1Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C16H20N4O3/c1-2-13-5-3-4-10-19(13)11-15-17-16(18-23-15)12-6-8-14(9-7-12)20(21)22/h6-9,13H,2-5,10-11H2,1H3
InChIKeyYBSSASZVQUPOQZ-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.41
Rot. Bonds5

About 5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 87012419) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID87012419
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCCC1CCCCN1Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C16H20N4O3/c1-2-13-5-3-4-10-19(13)11-15-17-16(18-23-15)12-6-8-14(9-7-12)20(21)22/h6-9,13H,2-5,10-11H2,1H3
InChIKeyYBSSASZVQUPOQZ-UHFFFAOYSA-N
XLogP3.41
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
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

1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol
CID 111332122
1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909036
3-(3,4-dimethoxyphenyl)-5-[(2-ethylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 51223514
[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]methanol
CID 60684976
N-[[(2R)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]methyl]methanesulfonamide
CID 51937010
5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55827095
3-[1-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 110923448
N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide
CID 87015287
N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 90488582
[(2R)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]methanol
CID 62046532
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid
CID 82028927

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 87012419) is 5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is CCC1CCCCN1Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is YBSSASZVQUPOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-2-13-5-3-4-10-19(13)11-15-17-16(18-23-15)12-6-8-14(9-7-12)20(21)22/h6-9,13H,2-5,10-11H2,1H3.
What are the key properties of 5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 316.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 87012419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).