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

C18H22Cl2N4O2 — CID 42691922

IUPAC1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2noc(-c3ccc(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C18H22Cl2N4O2/c1-12(2)9-17(25)24-7-5-23(6-8-24)11-16-21-18(26-22-16)14-4-3-13(19)10-15(14)20/h3-4,10,12H,5-9,11H2,1-2H3
InChIKeyQDHAAJWFYNOQCL-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.73
Rot. Bonds5

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

1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 42691922) has the molecular formula C18H22Cl2N4O2 and a molecular weight of 397.31 g/mol. Its IUPAC name is 1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID42691922
Molecular FormulaC18H22Cl2N4O2
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC Name1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2noc(-c3ccc(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C18H22Cl2N4O2/c1-12(2)9-17(25)24-7-5-23(6-8-24)11-16-21-18(26-22-16)14-4-3-13(19)10-15(14)20/h3-4,10,12H,5-9,11H2,1-2H3
InChIKeyQDHAAJWFYNOQCL-UHFFFAOYSA-N
XLogP3.73
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 42691917
1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one
CID 42879655
4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid
CID 141086189
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952
2-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]acetic acid
CID 42788974
4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid
CID 91120942
ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate
CID 42692153
(3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93014315
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
(2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92903005
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 42692089
N,N-diethyl-3-[3-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 20918519

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one (CID 42691922) is 1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(Cc2noc(-c3ccc(Cl)cc3Cl)n2)CC1.
What is the InChIKey of 1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is QDHAAJWFYNOQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2/c1-12(2)9-17(25)24-7-5-23(6-8-24)11-16-21-18(26-22-16)14-4-3-13(19)10-15(14)20/h3-4,10,12H,5-9,11H2,1-2H3.
What are the key properties of 1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 397.31 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 42691922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).