2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol

C13H17N3O2S — CID 137064142

IUPAC2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
SMILESC/N=C1/NC2C(O)CC(Cc3cccnc3)OC2S1
InChIInChI=1S/C13H17N3O2S/c1-14-13-16-11-10(17)6-9(18-12(11)19-13)5-8-3-2-4-15-7-8/h2-4,7,9-12,17H,5-6H2,1H3,(H,14,16)
InChIKeyMJDOMRHMAXYISG-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.79
Rot. Bonds2

About 2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol

2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol (PubChem CID 137064142) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol.

Molecular Properties

Compound Name2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
PubChem CID137064142
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
SMILESC/N=C1/NC2C(O)CC(Cc3cccnc3)OC2S1
InChIInChI=1S/C13H17N3O2S/c1-14-13-16-11-10(17)6-9(18-12(11)19-13)5-8-3-2-4-15-7-8/h2-4,7,9-12,17H,5-6H2,1H3,(H,14,16)
InChIKeyMJDOMRHMAXYISG-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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,5R,6S,7R,7aR)-5-[hydroxy(pyridin-3-yl)methyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57380757
(3aR,5R,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol
CID 74222371
(3aR,5R,6S,7R,7aR)-5-[hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136406568
[(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
(3aR,5R,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136596516
(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136969015
5-[Hydroxy(pyridin-3-yl)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137153910
(3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol
CID 137207319
(3aR,5R,6S,7R,7aR)-2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 144377864

Frequently Asked Questions

What is the IUPAC name of 2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The IUPAC name of 2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol (CID 137064142) is 2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol.
What is the SMILES notation for 2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The canonical SMILES for 2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol is C/N=C1/NC2C(O)CC(Cc3cccnc3)OC2S1.
What is the InChIKey of 2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The InChIKey is MJDOMRHMAXYISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-14-13-16-11-10(17)6-9(18-12(11)19-13)5-8-3-2-4-15-7-8/h2-4,7,9-12,17H,5-6H2,1H3,(H,14,16).
What are the key properties of 2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol has a molecular weight of 279.37 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylimino-5-(pyridin-3-ylmethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol is sourced from PubChem (CID 137064142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).