3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

C15H18F2N4O3S — CID 133342829

IUPAC3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(c3ccccc3S(=O)(=O)C(F)F)CC2)no1
InChIInChI=1S/C15H18F2N4O3S/c1-11-18-14(19-24-11)10-20-6-8-21(9-7-20)12-4-2-3-5-13(12)25(22,23)15(16)17/h2-5,15H,6-10H2,1H3
InChIKeyLRAFAUZWMHZLLI-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.70
Rot. Bonds5

About 3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 133342829) has the molecular formula C15H18F2N4O3S and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID133342829
Molecular FormulaC15H18F2N4O3S
Molecular Weight372.40 g/mol
Exact Mass372.11
IUPAC Name3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2CCN(c3ccccc3S(=O)(=O)C(F)F)CC2)no1
InChIInChI=1S/C15H18F2N4O3S/c1-11-18-14(19-24-11)10-20-6-8-21(9-7-20)12-4-2-3-5-13(12)25(22,23)15(16)17/h2-5,15H,6-10H2,1H3
InChIKeyLRAFAUZWMHZLLI-UHFFFAOYSA-N
XLogP1.70
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 133342829) is 3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(CN2CCN(c3ccccc3S(=O)(=O)C(F)F)CC2)no1.
What is the InChIKey of 3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is LRAFAUZWMHZLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O3S/c1-11-18-14(19-24-11)10-20-6-8-21(9-7-20)12-4-2-3-5-13(12)25(22,23)15(16)17/h2-5,15H,6-10H2,1H3.
What are the key properties of 3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 372.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 133342829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).