[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone

C20H17ClN4O4 — CID 3654345

IUPAC[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C20H17ClN4O4/c21-16-5-1-3-14(11-16)18-22-19(29-23-18)15-4-2-10-24(12-15)20(26)13-6-8-17(9-7-13)25(27)28/h1,3,5-9,11,15H,2,4,10,12H2
InChIKeyOYXQXUPYAHUMID-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.32
Rot. Bonds4

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

[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 3654345) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID3654345
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C20H17ClN4O4/c21-16-5-1-3-14(11-16)18-22-19(29-23-18)15-4-2-10-24(12-15)20(26)13-6-8-17(9-7-13)25(27)28/h1,3,5-9,11,15H,2,4,10,12H2
InChIKeyOYXQXUPYAHUMID-UHFFFAOYSA-N
XLogP4.32
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.32
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

[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 4037209
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 4241909
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethylphenyl)methanone
CID 7201957
[(3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethylphenyl)methanone
CID 7201958
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42760479
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 7216459
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 70316849
(3-chlorophenyl)-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3912451
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclobutylmethanone
CID 812500
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42764576
[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 42760683
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3225907

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone (CID 3654345) is [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1.
What is the InChIKey of [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is OYXQXUPYAHUMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c21-16-5-1-3-14(11-16)18-22-19(29-23-18)15-4-2-10-24(12-15)20(26)13-6-8-17(9-7-13)25(27)28/h1,3,5-9,11,15H,2,4,10,12H2.
What are the key properties of [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone?
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 412.83 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 3654345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).