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

C20H20Cl2N4O — CID 9028953

IUPAC5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1
InChIInChI=1S/C20H20Cl2N4O/c1-14-5-6-17(22)12-18(14)26-9-7-25(8-10-26)13-19-23-20(24-27-19)15-3-2-4-16(21)11-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyYFMBPLPLIBPETR-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.67
Rot. Bonds4

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

5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 9028953) has the molecular formula C20H20Cl2N4O and a molecular weight of 403.31 g/mol. Its IUPAC name is 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
PubChem CID9028953
Molecular FormulaC20H20Cl2N4O
Molecular Weight403.31 g/mol
Exact Mass402.10
IUPAC Name5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1
InChIInChI=1S/C20H20Cl2N4O/c1-14-5-6-17(22)12-18(14)26-9-7-25(8-10-26)13-19-23-20(24-27-19)15-3-2-4-16(21)11-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyYFMBPLPLIBPETR-UHFFFAOYSA-N
XLogP4.67
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-5-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 42530638
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 46923473
[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 52677697
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone
CID 50848904
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929175
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46558716
3-(3-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 33485233
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923283
2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 8591039
[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 43934272
3-(3-methylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 2997220
5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 124751901

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole (CID 9028953) is 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole is Cc1ccc(Cl)cc1N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1.
What is the InChIKey of 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is YFMBPLPLIBPETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O/c1-14-5-6-17(22)12-18(14)26-9-7-25(8-10-26)13-19-23-20(24-27-19)15-3-2-4-16(21)11-15/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole?
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 403.31 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9028953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).