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

C17H21ClN4O2 — CID 42879655

IUPAC1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(Cc2noc(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C17H21ClN4O2/c1-2-5-16(23)22-10-8-21(9-11-22)12-15-19-17(24-20-15)13-6-3-4-7-14(13)18/h3-4,6-7H,2,5,8-12H2,1H3
InChIKeySIXODENEMMWUMN-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.83
Rot. Bonds5

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

1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one (PubChem CID 42879655) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one
PubChem CID42879655
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(Cc2noc(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C17H21ClN4O2/c1-2-5-16(23)22-10-8-21(9-11-22)12-15-19-17(24-20-15)13-6-3-4-7-14(13)18/h3-4,6-7H,2,5,8-12H2,1H3
InChIKeySIXODENEMMWUMN-UHFFFAOYSA-N
XLogP2.83
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate
CID 42692153
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-naphthalen-1-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 42692012
1-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
CID 106672141
1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 42691922
5-(2-chlorophenyl)-3-propyl-1,2,4-oxadiazole
CID 869984
cyclobutyl-[4-[(5-naphthalen-1-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 42692005
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
5-(2-chlorophenyl)-3-[[(3R)-3-methylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 104975780
4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid
CID 141086189
1-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42691863
N-ethyl-3-[3-[(4-pentanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 20918557

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one (CID 42879655) is 1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(Cc2noc(-c3ccccc3Cl)n2)CC1.
What is the InChIKey of 1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one?
The InChIKey is SIXODENEMMWUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-2-5-16(23)22-10-8-21(9-11-22)12-15-19-17(24-20-15)13-6-3-4-7-14(13)18/h3-4,6-7H,2,5,8-12H2,1H3.
What are the key properties of 1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one?
1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one has a molecular weight of 348.83 g/mol, XLogP of 2.83, 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-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 42879655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).