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

C17H25F3N2O4S — CID 155862140

IUPAC4a-(ethoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC12CCCOC1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2S.C2HF3O2/c1-2-18-12-15-5-3-8-19-13(15)4-7-17(11-15)10-14-16-6-9-20-14;3-2(4,5)1(6)7/h6,9,13H,2-5,7-8,10-12H2,1H3;(H,6,7)
InChIKeyPIRCDPSVPKXEQA-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.18
Rot. Bonds5

About 4a-(ethoxymethyl)-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-(ethoxymethyl)-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 155862140) has the molecular formula C17H25F3N2O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 4a-(ethoxymethyl)-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-(ethoxymethyl)-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 CID155862140
Molecular FormulaC17H25F3N2O4S
Molecular Weight410.46 g/mol
Exact Mass410.15
IUPAC Name4a-(ethoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC12CCCOC1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2S.C2HF3O2/c1-2-18-12-15-5-3-8-19-13(15)4-7-17(11-15)10-14-16-6-9-20-14;3-2(4,5)1(6)7/h6,9,13H,2-5,7-8,10-12H2,1H3;(H,6,7)
InChIKeyPIRCDPSVPKXEQA-UHFFFAOYSA-N
XLogP3.18
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4a-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-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 155862140) is 4a-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-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 CCOCC12CCCOC1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 4a-(ethoxymethyl)-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 PIRCDPSVPKXEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S.C2HF3O2/c1-2-18-12-15-5-3-8-19-13(15)4-7-17(11-15)10-14-16-6-9-20-14;3-2(4,5)1(6)7/h6,9,13H,2-5,7-8,10-12H2,1H3;(H,6,7).
What are the key properties of 4a-(ethoxymethyl)-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-(ethoxymethyl)-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 410.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(ethoxymethyl)-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 155862140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).