3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide

C20H18ClN5O4 — CID 4315437

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCC(c2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C20H18ClN5O4/c21-15-5-3-13(4-6-15)18-23-19(30-24-18)14-2-1-11-25(12-14)20(27)22-16-7-9-17(10-8-16)26(28)29/h3-10,14H,1-2,11-12H2,(H,22,27)
InChIKeyZCCSJSAFTHEMTN-UHFFFAOYSA-N
MW427.85 g/mol
LogP4.71
Rot. Bonds4

About 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide (PubChem CID 4315437) has the molecular formula C20H18ClN5O4 and a molecular weight of 427.85 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide
PubChem CID4315437
Molecular FormulaC20H18ClN5O4
Molecular Weight427.85 g/mol
Exact Mass427.10
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCC(c2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C20H18ClN5O4/c21-15-5-3-13(4-6-15)18-23-19(30-24-18)14-2-1-11-25(12-14)20(27)22-16-7-9-17(10-8-16)26(28)29/h3-10,14H,1-2,11-12H2,(H,22,27)
InChIKeyZCCSJSAFTHEMTN-UHFFFAOYSA-N
XLogP4.71
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 54.71
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

(3R)-N-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1454055
(3S)-N-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1454054
(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 7283792
N-(4-nitrophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 3490558
N-[4-[5-[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 93071646
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 3294167
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 42760899
(3R)-N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1456358
(3R)-N-(4-chlorophenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1456069
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 3953724
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 3654345
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpiperidine-1-carboxamide
CID 42760859

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide (CID 4315437) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCC(c2nc(-c3ccc(Cl)cc3)no2)C1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide?
The InChIKey is ZCCSJSAFTHEMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4/c21-15-5-3-13(4-6-15)18-23-19(30-24-18)14-2-1-11-25(12-14)20(27)22-16-7-9-17(10-8-16)26(28)29/h3-10,14H,1-2,11-12H2,(H,22,27).
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide has a molecular weight of 427.85 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 4315437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).