5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

C21H23ClN4O2 — CID 33020173

IUPAC5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(CN2CCN(Cc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H23ClN4O2/c1-27-19-8-3-2-7-18(19)21-23-20(28-24-21)15-26-11-9-25(10-12-26)14-16-5-4-6-17(22)13-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyJJLQTDDXUQIPDB-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.72
Rot. Bonds6

About 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 33020173) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID33020173
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(CN2CCN(Cc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H23ClN4O2/c1-27-19-8-3-2-7-18(19)21-23-20(28-24-21)15-26-11-9-25(10-12-26)14-16-5-4-6-17(22)13-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyJJLQTDDXUQIPDB-UHFFFAOYSA-N
XLogP3.72
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(2-methoxyphenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728604
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
CID 29415351
5-[[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 86895370
3-(4-chlorophenyl)-5-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30729741
[4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55627344
4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 43018907
3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728444
5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 42425716
3-(2-methoxyphenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 55829170
1-(4-ethylpiperazin-1-yl)-2-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethanone
CID 86902074
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 43928237
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 1318256

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 33020173) is 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccccc1-c1noc(CN2CCN(Cc3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is JJLQTDDXUQIPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-27-19-8-3-2-7-18(19)21-23-20(28-24-21)15-26-11-9-25(10-12-26)14-16-5-4-6-17(22)13-16/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 398.89 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 33020173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).