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

C19H18ClFN4O3S — CID 42692236

IUPAC5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C19H18ClFN4O3S/c20-15-3-1-2-14(12-15)19-22-18(23-28-19)13-24-8-10-25(11-9-24)29(26,27)17-6-4-16(21)5-7-17/h1-7,12H,8-11,13H2
InChIKeyPIWWEDZIFGHXTH-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.04
Rot. Bonds5

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

5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 42692236) has the molecular formula C19H18ClFN4O3S and a molecular weight of 436.90 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID42692236
Molecular FormulaC19H18ClFN4O3S
Molecular Weight436.90 g/mol
Exact Mass436.08
IUPAC Name5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C19H18ClFN4O3S/c20-15-3-1-2-14(12-15)19-22-18(23-28-19)13-24-8-10-25(11-9-24)29(26,27)17-6-4-16(21)5-7-17/h1-7,12H,8-11,13H2
InChIKeyPIWWEDZIFGHXTH-UHFFFAOYSA-N
XLogP3.04
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692237
5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692229
3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 112804232
3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692231
4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid
CID 91120942
5-(4-fluorophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 167279716
1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 112804268
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 42692089
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42692102
2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084974
2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084971
2-(3-chlorophenyl)-4-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084970

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 42692236) is 5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole is O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2noc(-c3cccc(Cl)c3)n2)CC1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is PIWWEDZIFGHXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3S/c20-15-3-1-2-14(12-15)19-22-18(23-28-19)13-24-8-10-25(11-9-24)29(26,27)17-6-4-16(21)5-7-17/h1-7,12H,8-11,13H2.
What are the key properties of 5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 436.90 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42692236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).