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

C18H23ClN4O2 — CID 39585952

IUPAC1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C18H23ClN4O2/c1-13(2)11-17(24)23-9-7-22(8-10-23)12-16-20-18(21-25-16)14-3-5-15(19)6-4-14/h3-6,13H,7-12H2,1-2H3
InChIKeyOSQMDZFPHMYJNX-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.08
Rot. Bonds5

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

1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 39585952) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID39585952
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C18H23ClN4O2/c1-13(2)11-17(24)23-9-7-22(8-10-23)12-16-20-18(21-25-16)14-3-5-15(19)6-4-14/h3-6,13H,7-12H2,1-2H3
InChIKeyOSQMDZFPHMYJNX-UHFFFAOYSA-N
XLogP3.08
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703500
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53148682
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134449
1-(4-chlorophenyl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 134042188
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-ethoxypropan-1-one
CID 55852308
3-(4-chlorophenoxy)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 55704457
(1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839913
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 46412874
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55791351
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-methyloxetan-3-yl)methanone
CID 127808808
3-methyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652242
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 47881666

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one (CID 39585952) is 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is OSQMDZFPHMYJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-13(2)11-17(24)23-9-7-22(8-10-23)12-16-20-18(21-25-16)14-3-5-15(19)6-4-14/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 362.86 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 39585952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).