2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C15H18F3N3O4S — CID 123388550

IUPAC2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCN(C)C1=NC2C(OC(C(Oc3ccccn3)C(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C15H18F3N3O4S/c1-21(2)14-20-8-9(22)10(23)11(25-13(8)26-14)12(15(16,17)18)24-7-5-3-4-6-19-7/h3-6,8-13,22-23H,1-2H3
InChIKeyGIZOYRKXAWYCAQ-UHFFFAOYSA-N
MW393.39 g/mol
LogP0.87
Rot. Bonds3

About 2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 123388550) has the molecular formula C15H18F3N3O4S and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID123388550
Molecular FormulaC15H18F3N3O4S
Molecular Weight393.39 g/mol
Exact Mass393.10
IUPAC Name2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCN(C)C1=NC2C(OC(C(Oc3ccccn3)C(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C15H18F3N3O4S/c1-21(2)14-20-8-9(22)10(23)11(25-13(8)26-14)12(15(16,17)18)24-7-5-3-4-6-19-7/h3-6,8-13,22-23H,1-2H3
InChIKeyGIZOYRKXAWYCAQ-UHFFFAOYSA-N
XLogP0.87
TPSA87.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Related Compounds

US9611275, Example 42
CID 72196841
US9611275, Example 105
CID 118108368
(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 72198503
2-(dimethylamino)-5-[2,2,2-trifluoro-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 123297544
(3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 126762032
(3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 126762058
(2S,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-(pyridin-2-ylsulfanylmethyl)oxane-3,4-diol
CID 171558310
(3S,4S,5R)-1-(5-fluoro-2-pyridinyl)-6-methylsulfanyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 178007952
(3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(6-methylpyridin-3-yl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 126762146
(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(pyridin-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 118122462
(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-pyridin-2-yloxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 118122481

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 123388550) is 2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CN(C)C1=NC2C(OC(C(Oc3ccccn3)C(F)(F)F)C(O)C2O)S1.
What is the InChIKey of 2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is GIZOYRKXAWYCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4S/c1-21(2)14-20-8-9(22)10(23)11(25-13(8)26-14)12(15(16,17)18)24-7-5-3-4-6-19-7/h3-6,8-13,22-23H,1-2H3.
What are the key properties of 2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 393.39 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-(2,2,2-trifluoro-1-pyridin-2-yloxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 123388550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).