(3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one

C12H19F3N2OS — CID 97104581

IUPAC(3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1[C@H](NC2CCSCC2)CCCN1CC(F)(F)F
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)8-17-5-1-2-10(11(17)18)16-9-3-6-19-7-4-9/h9-10,16H,1-8H2/t10-/m1/s1
InChIKeyVKZYBFPMQSOPDC-SNVBAGLBSA-N
MW296.36 g/mol
LogP2.02
Rot. Bonds3

About (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 97104581) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID97104581
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Name(3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1[C@H](NC2CCSCC2)CCCN1CC(F)(F)F
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)8-17-5-1-2-10(11(17)18)16-9-3-6-19-7-4-9/h9-10,16H,1-8H2/t10-/m1/s1
InChIKeyVKZYBFPMQSOPDC-SNVBAGLBSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Thian-4-ylamino)piperidin-2-one
CID 62093935
3-(Piperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75450947
(2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68939583
(2S)-2-(2-piperidin-1-ylethylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68939584
(3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 143168361
4-(Pyrrolidine-2-carbonyl)thiomorpholine
CID 43210689
(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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 66422076
N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66422455
1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 71869624
2-(2-ethylthiomorpholin-4-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 71988546

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 97104581) is (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one is O=C1[C@H](NC2CCSCC2)CCCN1CC(F)(F)F.
What is the InChIKey of (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is VKZYBFPMQSOPDC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c13-12(14,15)8-17-5-1-2-10(11(17)18)16-9-3-6-19-7-4-9/h9-10,16H,1-8H2/t10-/m1/s1.
What are the key properties of (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 296.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 97104581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).