3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole

C20H28ClN5O3S — CID 55558847

IUPAC3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC1CC(C)CN(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)C1
InChIInChI=1S/C20H28ClN5O3S/c1-15-11-16(2)13-26(12-15)30(27,28)25-9-7-24(8-10-25)14-19-22-20(23-29-19)17-3-5-18(21)6-4-17/h3-6,15-16H,7-14H2,1-2H3
InChIKeyLWIKJXMKBUJFIX-UHFFFAOYSA-N
MW454.00 g/mol
LogP2.73
Rot. Bonds5

About 3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 55558847) has the molecular formula C20H28ClN5O3S and a molecular weight of 454.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID55558847
Molecular FormulaC20H28ClN5O3S
Molecular Weight454.00 g/mol
Exact Mass453.16
IUPAC Name3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC1CC(C)CN(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)C1
InChIInChI=1S/C20H28ClN5O3S/c1-15-11-16(2)13-26(12-15)30(27,28)25-9-7-24(8-10-25)14-19-22-20(23-29-19)17-3-5-18(21)6-4-17/h3-6,15-16H,7-14H2,1-2H3
InChIKeyLWIKJXMKBUJFIX-UHFFFAOYSA-N
XLogP2.73
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 8539727
5-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16608383
4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylmorpholine
CID 17452098
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134449
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55462296
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30741331
[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 43933262
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperidin-4-amine;hydrochloride
CID 119924881
3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 34526668
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952
2-(4-chlorophenyl)sulfonyl-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 24614338

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 55558847) is 3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole is CC1CC(C)CN(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is LWIKJXMKBUJFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O3S/c1-15-11-16(2)13-26(12-15)30(27,28)25-9-7-24(8-10-25)14-19-22-20(23-29-19)17-3-5-18(21)6-4-17/h3-6,15-16H,7-14H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 454.00 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55558847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).