2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone

C12H19F3N2O3S — CID 80516032

IUPAC2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CC1CS(=O)(=O)CCN1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)9-2-1-4-17(7-9)11(18)6-10-8-21(19,20)5-3-16-10/h9-10,16H,1-8H2
InChIKeyXEPVBBJDHVCUCL-UHFFFAOYSA-N
MW328.36 g/mol
LogP0.56
Rot. Bonds2

About 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone

2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 80516032) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID80516032
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CC1CS(=O)(=O)CCN1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)9-2-1-4-17(7-9)11(18)6-10-8-21(19,20)5-3-16-10/h9-10,16H,1-8H2
InChIKeyXEPVBBJDHVCUCL-UHFFFAOYSA-N
XLogP0.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 80516032) is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is O=C(CC1CS(=O)(=O)CCN1)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is XEPVBBJDHVCUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c13-12(14,15)9-2-1-4-17(7-9)11(18)6-10-8-21(19,20)5-3-16-10/h9-10,16H,1-8H2.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 328.36 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 80516032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).