[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone

C20H17Cl3N4O2 — CID 42692089

IUPAC[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C20H17Cl3N4O2/c21-15-3-1-2-13(8-15)19-24-18(25-29-19)12-26-4-6-27(7-5-26)20(28)14-9-16(22)11-17(23)10-14/h1-3,8-11H,4-7,12H2
InChIKeyKWONMGGBGDCDER-UHFFFAOYSA-N
MW451.74 g/mol
LogP4.65
Rot. Bonds4

About [4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone

[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone (PubChem CID 42692089) has the molecular formula C20H17Cl3N4O2 and a molecular weight of 451.74 g/mol. Its IUPAC name is [4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
PubChem CID42692089
Molecular FormulaC20H17Cl3N4O2
Molecular Weight451.74 g/mol
Exact Mass450.04
IUPAC Name[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C20H17Cl3N4O2/c21-15-3-1-2-13(8-15)19-24-18(25-29-19)12-26-4-6-27(7-5-26)20(28)14-9-16(22)11-17(23)10-14/h1-3,8-11H,4-7,12H2
InChIKeyKWONMGGBGDCDER-UHFFFAOYSA-N
XLogP4.65
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.74
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid
CID 91120942
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42692102
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 50755658
[4-[[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 46099889
(2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92903005
(3-fluorophenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879634
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride
CID 120751384
5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692236
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10087118
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
5-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692237
ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 159893934

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone?
The IUPAC name of [4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone (CID 42692089) is [4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone.
What is the SMILES notation for [4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone?
The canonical SMILES for [4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone is O=C(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1.
What is the InChIKey of [4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone?
The InChIKey is KWONMGGBGDCDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4O2/c21-15-3-1-2-13(8-15)19-24-18(25-29-19)12-26-4-6-27(7-5-26)20(28)14-9-16(22)11-17(23)10-14/h1-3,8-11H,4-7,12H2.
What are the key properties of [4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone?
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone has a molecular weight of 451.74 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone is sourced from PubChem (CID 42692089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).