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

C19H27F3N2O6S — CID 155863117

IUPAC1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2OCCCC2(COCc2csc(C)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O4S.C2HF3O2/c1-13-18-14(10-24-13)8-22-12-17-5-3-7-23-15(17)4-6-19(11-17)16(20)9-21-2;3-2(4,5)1(6)7/h10,15H,3-9,11-12H2,1-2H3;(H,6,7)
InChIKeyDMRKMOCCUIRMMY-UHFFFAOYSA-N
MW468.49 g/mol
LogP2.65
Rot. Bonds6

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

1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155863117) has the molecular formula C19H27F3N2O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is 1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID155863117
Molecular FormulaC19H27F3N2O6S
Molecular Weight468.49 g/mol
Exact Mass468.15
IUPAC Name1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2OCCCC2(COCc2csc(C)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O4S.C2HF3O2/c1-13-18-14(10-24-13)8-22-12-17-5-3-7-23-15(17)4-6-19(11-17)16(20)9-21-2;3-2(4,5)1(6)7/h10,15H,3-9,11-12H2,1-2H3;(H,6,7)
InChIKeyDMRKMOCCUIRMMY-UHFFFAOYSA-N
XLogP2.65
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (CID 155863117) is 1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCC2OCCCC2(COCc2csc(C)n2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DMRKMOCCUIRMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S.C2HF3O2/c1-13-18-14(10-24-13)8-22-12-17-5-3-7-23-15(17)4-6-19(11-17)16(20)9-21-2;3-2(4,5)1(6)7/h10,15H,3-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).