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

C19H27F3N2O4S — CID 171672589

IUPAC4a-(cyclopropylmethoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCC3OCCCC3(COCC3CC3)C2)n1
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-5-17(13-20-11-14-2-3-14)12-19(7-4-15(17)21-8-1)10-16-18-6-9-22-16;3-2(4,5)1(6)7/h6,9,14-15H,1-5,7-8,10-13H2;(H,6,7)
InChIKeyFGVLWISLIUHFOR-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.57
Rot. Bonds6

About 4a-(cyclopropylmethoxymethyl)-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-(cyclopropylmethoxymethyl)-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 171672589) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is 4a-(cyclopropylmethoxymethyl)-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-(cyclopropylmethoxymethyl)-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 CID171672589
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name4a-(cyclopropylmethoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCC3OCCCC3(COCC3CC3)C2)n1
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-5-17(13-20-11-14-2-3-14)12-19(7-4-15(17)21-8-1)10-16-18-6-9-22-16;3-2(4,5)1(6)7/h6,9,14-15H,1-5,7-8,10-13H2;(H,6,7)
InChIKeyFGVLWISLIUHFOR-UHFFFAOYSA-N
XLogP3.57
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4a-(cyclopropylmethoxymethyl)-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-(cyclopropylmethoxymethyl)-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-(cyclopropylmethoxymethyl)-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 171672589) is 4a-(cyclopropylmethoxymethyl)-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-(cyclopropylmethoxymethyl)-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-(cyclopropylmethoxymethyl)-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 O=C(O)C(F)(F)F.c1csc(CN2CCC3OCCCC3(COCC3CC3)C2)n1.
What is the InChIKey of 4a-(cyclopropylmethoxymethyl)-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 FGVLWISLIUHFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S.C2HF3O2/c1-5-17(13-20-11-14-2-3-14)12-19(7-4-15(17)21-8-1)10-16-18-6-9-22-16;3-2(4,5)1(6)7/h6,9,14-15H,1-5,7-8,10-13H2;(H,6,7).
What are the key properties of 4a-(cyclopropylmethoxymethyl)-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-(cyclopropylmethoxymethyl)-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 436.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(cyclopropylmethoxymethyl)-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 171672589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).