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

C21H28F6N2O6S — CID 155863259

IUPAC4a-(cyclopropylmethoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3OCCCC3(COCC3CC3)C2)n1
InChIInChI=1S/C17H26N2O2S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h6,9,14-15H,1-5,7-8,10-13H2;2*(H,6,7)
InChIKeyHCSOQCAMTOWOCH-UHFFFAOYSA-N
MW550.52 g/mol
LogP4.21
Rot. Bonds6

About 4a-(cyclopropylmethoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863259) has the molecular formula C21H28F6N2O6S and a molecular weight of 550.52 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;bis(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;bis(2,2,2-trifluoroacetic acid)
PubChem CID155863259
Molecular FormulaC21H28F6N2O6S
Molecular Weight550.52 g/mol
Exact Mass550.16
IUPAC Name4a-(cyclopropylmethoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3OCCCC3(COCC3CC3)C2)n1
InChIInChI=1S/C17H26N2O2S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h6,9,14-15H,1-5,7-8,10-13H2;2*(H,6,7)
InChIKeyHCSOQCAMTOWOCH-UHFFFAOYSA-N
XLogP4.21
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4a-(cyclopropylmethoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 155863259) is 4a-(cyclopropylmethoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(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;bis(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;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HCSOQCAMTOWOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h6,9,14-15H,1-5,7-8,10-13H2;2*(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;bis(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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.52 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).