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

C19H27F3N2O4S — CID 155837202

IUPAC6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC=CCOCC12CCCOC1CCN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-3-8-20-13-17-6-4-9-21-16(17)5-7-19(12-17)10-15-11-22-14(2)18-15;3-2(4,5)1(6)7/h3,11,16H,1,4-10,12-13H2,2H3;(H,6,7)
InChIKeyDYUKRMGELMUAER-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.66
Rot. Bonds6

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

6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155837202) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is 6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155837202
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC=CCOCC12CCCOC1CCN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-3-8-20-13-17-6-4-9-21-16(17)5-7-19(12-17)10-15-11-22-14(2)18-15;3-2(4,5)1(6)7/h3,11,16H,1,4-10,12-13H2,2H3;(H,6,7)
InChIKeyDYUKRMGELMUAER-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155837202) is 6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is C=CCOCC12CCCOC1CCN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is DYUKRMGELMUAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S.C2HF3O2/c1-3-8-20-13-17-6-4-9-21-16(17)5-7-19(12-17)10-15-11-22-14(2)18-15;3-2(4,5)1(6)7/h3,11,16H,1,4-10,12-13H2,2H3;(H,6,7).
What are the key properties of 6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-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 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).