3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

C22H30ClN5O4S — CID 46278419

IUPAC3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2nc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)no2)CC1
InChIInChI=1S/C22H30ClN5O4S/c1-17-8-10-27(11-9-17)22(29)7-6-21-24-20(25-32-21)16-26-12-14-28(15-13-26)33(30,31)19-4-2-18(23)3-5-19/h2-5,17H,6-16H2,1H3
InChIKeyGNLGERMSKFYRRC-UHFFFAOYSA-N
MW496.03 g/mol
LogP2.42
Rot. Bonds7

About 3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 46278419) has the molecular formula C22H30ClN5O4S and a molecular weight of 496.03 g/mol. Its IUPAC name is 3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID46278419
Molecular FormulaC22H30ClN5O4S
Molecular Weight496.03 g/mol
Exact Mass495.17
IUPAC Name3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2nc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)no2)CC1
InChIInChI=1S/C22H30ClN5O4S/c1-17-8-10-27(11-9-17)22(29)7-6-21-24-20(25-32-21)16-26-12-14-28(15-13-26)33(30,31)19-4-2-18(23)3-5-19/h2-5,17H,6-16H2,1H3
InChIKeyGNLGERMSKFYRRC-UHFFFAOYSA-N
XLogP2.42
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one with MolForge

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Related Compounds

1-(4-methylpiperidin-1-yl)-3-[3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46278417
1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 146052968
3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46278459
3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 20918501
1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46278464
N-cyclohexyl-3-[3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
CID 146052925
3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78837529
N-benzyl-3-[3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropanamide
CID 46278404
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8742937
[3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 53133834
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120750981

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 46278419) is 3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)CCc2nc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)no2)CC1.
What is the InChIKey of 3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is GNLGERMSKFYRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O4S/c1-17-8-10-27(11-9-17)22(29)7-6-21-24-20(25-32-21)16-26-12-14-28(15-13-26)33(30,31)19-4-2-18(23)3-5-19/h2-5,17H,6-16H2,1H3.
What are the key properties of 3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 496.03 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 46278419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).