3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one

C13H21F3N2OS — CID 100683336

IUPAC3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(N[C@H]2CCCSC2)CC1
InChIInChI=1S/C13H21F3N2OS/c14-13(15,16)8-12(19)18-5-3-10(4-6-18)17-11-2-1-7-20-9-11/h10-11,17H,1-9H2/t11-/m0/s1
InChIKeyCGUAMRYBWBCLBA-NSHDSACASA-N
MW310.39 g/mol
LogP2.41
Rot. Bonds3

About 3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 100683336) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID100683336
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC Name3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(N[C@H]2CCCSC2)CC1
InChIInChI=1S/C13H21F3N2OS/c14-13(15,16)8-12(19)18-5-3-10(4-6-18)17-11-2-1-7-20-9-11/h10-11,17H,1-9H2/t11-/m0/s1
InChIKeyCGUAMRYBWBCLBA-NSHDSACASA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

N-[1-(1-ethylpiperidin-4-yl)-3,3-difluoropiperidin-4-yl]-2-sulfanylpropanamide
CID 169663901
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
2-Thiomorpholin-3-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 66422076

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one (CID 100683336) is 3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one is O=C(CC(F)(F)F)N1CCC(N[C@H]2CCCSC2)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is CGUAMRYBWBCLBA-NSHDSACASA-N. The full InChI is InChI=1S/C13H21F3N2OS/c14-13(15,16)8-12(19)18-5-3-10(4-6-18)17-11-2-1-7-20-9-11/h10-11,17H,1-9H2/t11-/m0/s1.
What are the key properties of 3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 310.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 100683336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).