[(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol

C13H17N3O2S — CID 136506904

IUPAC[(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol
SMILESC/N=C1/N[C@@H]2CC[C@H](C(O)c3cccnc3)O[C@@H]2S1
InChIInChI=1S/C13H17N3O2S/c1-14-13-16-9-4-5-10(18-12(9)19-13)11(17)8-3-2-6-15-7-8/h2-3,6-7,9-12,17H,4-5H2,1H3,(H,14,16)/t9-,10-,11?,12-/m1/s1
InChIKeyBUJWCEJEXSPUQA-MAPNCKNWSA-N
MW279.37 g/mol
LogP1.31
Rot. Bonds2

About [(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol

[(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol (PubChem CID 136506904) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is [(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol
PubChem CID136506904
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name[(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol
SMILESC/N=C1/N[C@@H]2CC[C@H](C(O)c3cccnc3)O[C@@H]2S1
InChIInChI=1S/C13H17N3O2S/c1-14-13-16-9-4-5-10(18-12(9)19-13)11(17)8-3-2-6-15-7-8/h2-3,6-7,9-12,17H,4-5H2,1H3,(H,14,16)/t9-,10-,11?,12-/m1/s1
InChIKeyBUJWCEJEXSPUQA-MAPNCKNWSA-N
XLogP1.31
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol?
The IUPAC name of [(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol (CID 136506904) is [(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol is C/N=C1/N[C@@H]2CC[C@H](C(O)c3cccnc3)O[C@@H]2S1.
What is the InChIKey of [(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol?
The InChIKey is BUJWCEJEXSPUQA-MAPNCKNWSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-14-13-16-9-4-5-10(18-12(9)19-13)11(17)8-3-2-6-15-7-8/h2-3,6-7,9-12,17H,4-5H2,1H3,(H,14,16)/t9-,10-,11?,12-/m1/s1.
What are the key properties of [(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol?
[(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol has a molecular weight of 279.37 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 136506904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).