2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

C12H20F3N3OS — CID 66422076

IUPAC2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(CC1CSCCN1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3OS/c13-12(14,15)9-17-2-4-18(5-3-17)11(19)7-10-8-20-6-1-16-10/h10,16H,1-9H2
InChIKeyVLWXPFFHDDOTSM-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.79
Rot. Bonds3

About 2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (PubChem CID 66422076) has the molecular formula C12H20F3N3OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
PubChem CID66422076
Molecular FormulaC12H20F3N3OS
Molecular Weight311.37 g/mol
Exact Mass311.13
IUPAC Name2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(CC1CSCCN1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3OS/c13-12(14,15)9-17-2-4-18(5-3-17)11(19)7-10-8-20-6-1-16-10/h10,16H,1-9H2
InChIKeyVLWXPFFHDDOTSM-UHFFFAOYSA-N
XLogP0.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 61259795
N-[2-(dimethylamino)-2-oxoethyl]-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420075
2-Thiomorpholin-3-yl-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 66420258
N-ethyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420303
N-cyclopropyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420304
N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420867
N-propyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66421062
N-methyl-2-thiomorpholin-3-yl-N-(3,3,3-trifluoropropyl)acetamide
CID 66421322
2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66421407
2-Thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 66421517
N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66421853
N-propan-2-yl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66422051

Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (CID 66422076) is 2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is O=C(CC1CSCCN1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The InChIKey is VLWXPFFHDDOTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3OS/c13-12(14,15)9-17-2-4-18(5-3-17)11(19)7-10-8-20-6-1-16-10/h10,16H,1-9H2.
What are the key properties of 2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone has a molecular weight of 311.37 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 66422076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).