4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C13H21N3O2S — CID 131662739

IUPAC4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCOCC12CCCOC1CCN(c1nnc(C)s1)C2
InChIInChI=1S/C13H21N3O2S/c1-10-14-15-12(19-10)16-6-4-11-13(8-16,9-17-2)5-3-7-18-11/h11H,3-9H2,1-2H3
InChIKeyZBQLYDLQCJEDKS-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.87
Rot. Bonds3

About 4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 131662739) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID131662739
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCOCC12CCCOC1CCN(c1nnc(C)s1)C2
InChIInChI=1S/C13H21N3O2S/c1-10-14-15-12(19-10)16-6-4-11-13(8-16,9-17-2)5-3-7-18-11/h11H,3-9H2,1-2H3
InChIKeyZBQLYDLQCJEDKS-UHFFFAOYSA-N
XLogP1.87
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of 4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 131662739) is 4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for 4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for 4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is COCC12CCCOC1CCN(c1nnc(C)s1)C2.
What is the InChIKey of 4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is ZBQLYDLQCJEDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10-14-15-12(19-10)16-6-4-11-13(8-16,9-17-2)5-3-7-18-11/h11H,3-9H2,1-2H3.
What are the key properties of 4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 283.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(methoxymethyl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 131662739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).