(3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one

C9H13F3N2OS — CID 143168361

IUPAC(3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCN[C@H]1CC[C@@H]2SC[C@@H](C(F)(F)F)N2C1=O
InChIInChI=1S/C9H13F3N2OS/c1-13-5-2-3-7-14(8(5)15)6(4-16-7)9(10,11)12/h5-7,13H,2-4H2,1H3/t5-,6-,7-/m0/s1
InChIKeySEBFJZHDUIINQV-ACZMJKKPSA-N
MW254.28 g/mol
LogP1.20
Rot. Bonds1

About (3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one

(3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one (PubChem CID 143168361) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is (3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one
PubChem CID143168361
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name(3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCN[C@H]1CC[C@@H]2SC[C@@H](C(F)(F)F)N2C1=O
InChIInChI=1S/C9H13F3N2OS/c1-13-5-2-3-7-14(8(5)15)6(4-16-7)9(10,11)12/h5-7,13H,2-4H2,1H3/t5-,6-,7-/m0/s1
InChIKeySEBFJZHDUIINQV-ACZMJKKPSA-N
XLogP1.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one with MolForge

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Related Compounds

(3R,8aR)-3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325718
Cyclo(-Met-Pro)
CID 6502027
Cyclo-Met-Pro-diketopiperazine
CID 6428989
(3S,6R,8aR)-5-oxo-6-(pyrrolidine-2-carbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 44315838
(3R,6S)-6-amino-5-oxohexahydro-2H-thiazolo[3,2-a]pyridine-3-carbonitrile
CID 45270821
(3R,6R)-6-amino-5-oxohexahydro-2H-thiazolo[3,2-a]pyridine-3-carbonitrile
CID 45271662
Cyclo(L-Pro-L-OMet)
CID 102224092
6-amino-5-oxo-hexahydro-2H-(1,3)thiazolo(3,2-a)pyridine-3-carboxylic acid; trifluoroacetic acid
CID 165905201
3,3-di(propan-2-yl)-6-(2,2,2-trifluoroethylamino)-6,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 160361880
3,3-dimethyl-6-(2,2,2-trifluoroethylamino)-6,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166494915
(3R,8aS)-3-(tert-butylsulfanylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 58843274
S-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] propanethioate
CID 135045721

Frequently Asked Questions

What is the IUPAC name of (3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The IUPAC name of (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) is (3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one is CN[C@H]1CC[C@@H]2SC[C@@H](C(F)(F)F)N2C1=O.
What is the InChIKey of (3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The InChIKey is SEBFJZHDUIINQV-ACZMJKKPSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-13-5-2-3-7-14(8(5)15)6(4-16-7)9(10,11)12/h5-7,13H,2-4H2,1H3/t5-,6-,7-/m0/s1.
What are the key properties of (3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
(3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one has a molecular weight of 254.28 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,8aS)-6-(methylamino)-3-(trifluoromethyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 143168361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).