(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

C16H20F3N3O4S — CID 126762058

IUPAC(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
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)C([C@@H](OCc3cccnc3)C(F)(F)F)O[C@@H]2S1
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/t9-,10-,11+,12?,13-,14-/m1/s1
InChIKeyBPNPGXVLRAJRBB-GSWZFVNLSA-N
MW407.41 g/mol
LogP1.01
Rot. Bonds4

About (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

(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 (PubChem CID 126762058) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126762058
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name(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
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)C([C@@H](OCc3cccnc3)C(F)(F)F)O[C@@H]2S1
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/t9-,10-,11+,12?,13-,14-/m1/s1
InChIKeyBPNPGXVLRAJRBB-GSWZFVNLSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)C([C@@H](OCc3cccnc3)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (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?
The InChIKey is BPNPGXVLRAJRBB-GSWZFVNLSA-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/t9-,10-,11+,12?,13-,14-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 126762058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).