1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone

C22H20N4O6 — CID 121069011

IUPAC1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIInChI=1S/C22H20N4O6/c27-20(10-14-3-6-17(7-4-14)26(28)29)25-9-1-2-16(12-25)22-24-23-21(32-22)15-5-8-18-19(11-15)31-13-30-18/h3-8,11,16H,1-2,9-10,12-13H2
InChIKeyKIBYCFWABKGTRH-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.32
Rot. Bonds5

About 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone

1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 121069011) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID121069011
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIInChI=1S/C22H20N4O6/c27-20(10-14-3-6-17(7-4-14)26(28)29)25-9-1-2-16(12-25)22-24-23-21(32-22)15-5-8-18-19(11-15)31-13-30-18/h3-8,11,16H,1-2,9-10,12-13H2
InChIKeyKIBYCFWABKGTRH-UHFFFAOYSA-N
XLogP3.32
TPSA120.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.32
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-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 51895990
1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione
CID 121068939
1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 121068948
(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 51696692
[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 121069044
[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 121068958
(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 51696702
2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole
CID 121069563
1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 121068995
1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121069478
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 121069705
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 107224880

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone (CID 121069011) is 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1.
What is the InChIKey of 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is KIBYCFWABKGTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c27-20(10-14-3-6-17(7-4-14)26(28)29)25-9-1-2-16(12-25)22-24-23-21(32-22)15-5-8-18-19(11-15)31-13-30-18/h3-8,11,16H,1-2,9-10,12-13H2.
What are the key properties of 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 436.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 121069011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).