2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C12H15F3N2O3S2 — CID 136516573

IUPAC2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCS(=O)(=O)CC(=O)N1CCCC(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C12H15F3N2O3S2/c1-22(19,20)7-10(18)17-4-2-3-8(5-17)11-16-9(6-21-11)12(13,14)15/h6,8H,2-5,7H2,1H3
InChIKeyCHIPCNSGIAULDU-UHFFFAOYSA-N
MW356.39 g/mol
LogP1.91
Rot. Bonds3

About 2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 136516573) has the molecular formula C12H15F3N2O3S2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID136516573
Molecular FormulaC12H15F3N2O3S2
Molecular Weight356.39 g/mol
Exact Mass356.05
IUPAC Name2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCS(=O)(=O)CC(=O)N1CCCC(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C12H15F3N2O3S2/c1-22(19,20)7-10(18)17-4-2-3-8(5-17)11-16-9(6-21-11)12(13,14)15/h6,8H,2-5,7H2,1H3
InChIKeyCHIPCNSGIAULDU-UHFFFAOYSA-N
XLogP1.91
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 136516573) is 2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is CS(=O)(=O)CC(=O)N1CCCC(c2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of 2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is CHIPCNSGIAULDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S2/c1-22(19,20)7-10(18)17-4-2-3-8(5-17)11-16-9(6-21-11)12(13,14)15/h6,8H,2-5,7H2,1H3.
What are the key properties of 2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 356.39 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 136516573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).