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

C18H24N4O4S — CID 91842118

IUPAC3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3noc(C4CCCO4)n3)CC2)cc1
InChIInChI=1S/C18H24N4O4S/c1-14-4-6-15(7-5-14)27(23,24)22-10-8-21(9-11-22)13-17-19-18(26-20-17)16-3-2-12-25-16/h4-7,16H,2-3,8-13H2,1H3
InChIKeyFDPFLFKKOQNJHE-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.74
Rot. Bonds5

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

3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole (PubChem CID 91842118) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole
PubChem CID91842118
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3noc(C4CCCO4)n3)CC2)cc1
InChIInChI=1S/C18H24N4O4S/c1-14-4-6-15(7-5-14)27(23,24)22-10-8-21(9-11-22)13-17-19-18(26-20-17)16-3-2-12-25-16/h4-7,16H,2-3,8-13H2,1H3
InChIKeyFDPFLFKKOQNJHE-UHFFFAOYSA-N
XLogP1.74
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2S)-oxolan-2-yl]-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 124753376
5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692229
4-[1-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]morpholine
CID 91837402
3-(4-methylsulfonylphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 124505405
7-methyl-4-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzothiazin-3-one
CID 97189786
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 42879831
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-ethylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 53075674
oxolan-2-ylmethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 3396448
5-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 95188870
1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 112804268
5-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 95188869
2-(2-methylpropyl)-8-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97123980

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole (CID 91842118) is 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCN(Cc3noc(C4CCCO4)n3)CC2)cc1.
What is the InChIKey of 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole?
The InChIKey is FDPFLFKKOQNJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-14-4-6-15(7-5-14)27(23,24)22-10-8-21(9-11-22)13-17-19-18(26-20-17)16-3-2-12-25-16/h4-7,16H,2-3,8-13H2,1H3.
What are the key properties of 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole?
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole has a molecular weight of 392.48 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 91842118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).