3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole

C13H22N2O3S — CID 77093852

IUPAC3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1CN1CCCC(CS(C)(=O)=O)C1
InChIInChI=1S/C13H22N2O3S/c1-10-13(11(2)18-14-10)8-15-6-4-5-12(7-15)9-19(3,16)17/h12H,4-9H2,1-3H3
InChIKeyQTUYMEXZUFEEDD-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.55
Rot. Bonds4

About 3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole

3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole (PubChem CID 77093852) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole
PubChem CID77093852
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1CN1CCCC(CS(C)(=O)=O)C1
InChIInChI=1S/C13H22N2O3S/c1-10-13(11(2)18-14-10)8-15-6-4-5-12(7-15)9-19(3,16)17/h12H,4-9H2,1-3H3
InChIKeyQTUYMEXZUFEEDD-UHFFFAOYSA-N
XLogP1.55
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole (CID 77093852) is 3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole is Cc1noc(C)c1CN1CCCC(CS(C)(=O)=O)C1.
What is the InChIKey of 3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole?
The InChIKey is QTUYMEXZUFEEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-10-13(11(2)18-14-10)8-15-6-4-5-12(7-15)9-19(3,16)17/h12H,4-9H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole has a molecular weight of 286.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 77093852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).