5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole

C20H21FN4O3S — CID 42692229

IUPAC5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3noc(-c4cccc(F)c4)n3)CC2)cc1
InChIInChI=1S/C20H21FN4O3S/c1-15-5-7-18(8-6-15)29(26,27)25-11-9-24(10-12-25)14-19-22-20(28-23-19)16-3-2-4-17(21)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyXMPCRFWLPUOJRK-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.69
Rot. Bonds5

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

5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 42692229) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID42692229
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3noc(-c4cccc(F)c4)n3)CC2)cc1
InChIInChI=1S/C20H21FN4O3S/c1-15-5-7-18(8-6-15)29(26,27)25-11-9-24(10-12-25)14-19-22-20(28-23-19)16-3-2-4-17(21)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyXMPCRFWLPUOJRK-UHFFFAOYSA-N
XLogP2.69
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692236
5-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692237
3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692231
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 42879831
1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 112804268
5-(4-fluorophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 167279716
3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 112804232
2-[4-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl formate
CID 174476302
1-(3-fluorophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine;hydrochloride
CID 163331829
ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 158104892
5-(3-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075263
5-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 18155952

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 42692229) is 5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCN(Cc3noc(-c4cccc(F)c4)n3)CC2)cc1.
What is the InChIKey of 5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is XMPCRFWLPUOJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-15-5-7-18(8-6-15)29(26,27)25-11-9-24(10-12-25)14-19-22-20(28-23-19)16-3-2-4-17(21)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 416.48 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42692229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).