(3aR,5S,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

C16H20F3N3O4S — CID 137003652

IUPAC(3aR,5S,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
SMILESC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](OCc3ccc(C)nc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C16H20F3N3O4S/c1-7-3-4-8(5-21-7)6-25-13(16(17,18)19)12-11(24)10(23)9-14(26-12)27-15(20-2)22-9/h3-5,9-14,23-24H,6H2,1-2H3,(H,20,22)/t9-,10-,11+,12+,13-,14-/m1/s1
InChIKeyUGEIKUZWXOYROR-UYYXNEDZSA-N
MW407.41 g/mol
LogP0.98
Rot. Bonds4

About (3aR,5S,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

(3aR,5S,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 (PubChem CID 137003652) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is (3aR,5S,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.

Molecular Properties

Compound Name(3aR,5S,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
PubChem CID137003652
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name(3aR,5S,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
SMILESC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](OCc3ccc(C)nc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C16H20F3N3O4S/c1-7-3-4-8(5-21-7)6-25-13(16(17,18)19)12-11(24)10(23)9-14(26-12)27-15(20-2)22-9/h3-5,9-14,23-24H,6H2,1-2H3,(H,20,22)/t9-,10-,11+,12+,13-,14-/m1/s1
InChIKeyUGEIKUZWXOYROR-UYYXNEDZSA-N
XLogP0.98
TPSA96.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aR,5S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,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?
The IUPAC name of (3aR,5S,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 137003652) is (3aR,5S,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.
What is the SMILES notation for (3aR,5S,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?
The canonical SMILES for (3aR,5S,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 is C/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](OCc3ccc(C)nc3)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,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?
The InChIKey is UGEIKUZWXOYROR-UYYXNEDZSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c1-7-3-4-8(5-21-7)6-25-13(16(17,18)19)12-11(24)10(23)9-14(26-12)27-15(20-2)22-9/h3-5,9-14,23-24H,6H2,1-2H3,(H,20,22)/t9-,10-,11+,12+,13-,14-/m1/s1.
What are the key properties of (3aR,5S,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?
(3aR,5S,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 has a molecular weight of 407.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,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 is sourced from PubChem (CID 137003652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).