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

C22H19ClN4O4 — CID 4241909

IUPAC1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C22H19ClN4O4/c23-18-5-1-3-16(13-18)21-24-22(31-25-21)17-4-2-12-26(14-17)20(28)11-8-15-6-9-19(10-7-15)27(29)30/h1,3,5-11,13,17H,2,4,12,14H2
InChIKeyYJVBJYYYNRSGFB-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.72
Rot. Bonds5

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

1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 4241909) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID4241909
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C22H19ClN4O4/c23-18-5-1-3-16(13-18)21-24-22(31-25-21)17-4-2-12-26(14-17)20(28)11-8-15-6-9-19(10-7-15)27(29)30/h1,3,5-11,13,17H,2,4,12,14H2
InChIKeyYJVBJYYYNRSGFB-UHFFFAOYSA-N
XLogP4.72
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 3654345
(E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 42764578
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 7216459
[(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]-N-phenylpiperidine-1-carboxamide
CID 42760859
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 4037209
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 4315437
N-[2-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 70313533
[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
[6-[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-6-oxohexyl]azanium
CID 7289117
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42764576

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 4241909) is 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccc([N+](=O)[O-])cc1)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1.
What is the InChIKey of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is YJVBJYYYNRSGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c23-18-5-1-3-16(13-18)21-24-22(31-25-21)17-4-2-12-26(14-17)20(28)11-8-15-6-9-19(10-7-15)27(29)30/h1,3,5-11,13,17H,2,4,12,14H2.
What are the key properties of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 438.87 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 4241909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).