4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C16H23F3N2O4S — CID 155833345

IUPAC4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC12CCCOC1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-17-11-14-4-2-7-18-12(14)3-6-16(10-14)9-13-15-5-8-19-13;3-2(4,5)1(6)7/h5,8,12H,2-4,6-7,9-11H2,1H3;(H,6,7)
InChIKeyLRIVPMNWQCGGNF-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.79
Rot. Bonds4

About 4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155833345) has the molecular formula C16H23F3N2O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155833345
Molecular FormulaC16H23F3N2O4S
Molecular Weight396.43 g/mol
Exact Mass396.13
IUPAC Name4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC12CCCOC1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-17-11-14-4-2-7-18-12(14)3-6-16(10-14)9-13-15-5-8-19-13;3-2(4,5)1(6)7/h5,8,12H,2-4,6-7,9-11H2,1H3;(H,6,7)
InChIKeyLRIVPMNWQCGGNF-UHFFFAOYSA-N
XLogP2.79
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155833345) is 4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is COCC12CCCOC1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is LRIVPMNWQCGGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S.C2HF3O2/c1-17-11-14-4-2-7-18-12(14)3-6-16(10-14)9-13-15-5-8-19-13;3-2(4,5)1(6)7/h5,8,12H,2-4,6-7,9-11H2,1H3;(H,6,7).
What are the key properties of 4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 396.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).