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

C16H20F3N3O4S — CID 123297544

IUPAC2-(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
SMILESCN(C)C1=NC2C(OC(C(OCc3cccnc3)C(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C16H20F3N3O4S/c1-22(2)15-21-9-10(23)11(24)12(26-14(9)27-15)13(16(17,18)19)25-7-8-4-3-5-20-6-8/h3-6,9-14,23-24H,7H2,1-2H3
InChIKeyBPNPGXVLRAJRBB-UHFFFAOYSA-N
MW407.41 g/mol
LogP1.01
Rot. Bonds4

About 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

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 (PubChem CID 123297544) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID123297544
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name2-(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
SMILESCN(C)C1=NC2C(OC(C(OCc3cccnc3)C(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C16H20F3N3O4S/c1-22(2)15-21-9-10(23)11(24)12(26-14(9)27-15)13(16(17,18)19)25-7-8-4-3-5-20-6-8/h3-6,9-14,23-24H,7H2,1-2H3
InChIKeyBPNPGXVLRAJRBB-UHFFFAOYSA-N
XLogP1.01
TPSA87.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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-((R)-2,2,2-trifluoro-1-((6-methylpyridin-3-yl)methoxy)ethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol
CID 137003652
(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
(2S,3R,4S,6S)-6-[3-[2-(2,6-difluorophenyl)-2H-1,3-thiazol-3-yl]-4-pyridinyl]-2,3-dimethyloxane-3,4-diol
CID 89523724
(2R,3S,4R,6R)-6-[3-[2-(2,6-difluorophenyl)-2H-1,3-thiazol-3-yl]-4-pyridinyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 89524182
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
(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
2-Methylimino-5-[2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137024728
(3aR,6S,7R,7aR)-2-methylimino-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137137034
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C1=NC2C(OC(C(OCc3cccnc3)C(F)(F)F)C(O)C2O)S1.
What is the InChIKey of 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?
The InChIKey is BPNPGXVLRAJRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c1-22(2)15-21-9-10(23)11(24)12(26-14(9)27-15)13(16(17,18)19)25-7-8-4-3-5-20-6-8/h3-6,9-14,23-24H,7H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 407.41 g/mol, XLogP of 1.01, 4 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-3-ylmethoxy)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 123297544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).