N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

C18H26F3N3O5S — CID 155823667

IUPACN-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N[C@@H]1CN(Cc2scnc2C)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-11-14(23-10-17-11)8-19-6-12-4-3-5-22-16(12)13(7-19)18-15(20)9-21-2;3-2(4,5)1(6)7/h10,12-13,16H,3-9H2,1-2H3,(H,18,20);(H,6,7)/t12-,13+,16-;/m0./s1
InChIKeyWPXJWHFMIAKYDU-IOKUUTPKSA-N
MW453.48 g/mol
LogP1.83
Rot. Bonds5

About N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155823667) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID155823667
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC NameN-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N[C@@H]1CN(Cc2scnc2C)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-11-14(23-10-17-11)8-19-6-12-4-3-5-22-16(12)13(7-19)18-15(20)9-21-2;3-2(4,5)1(6)7/h10,12-13,16H,3-9H2,1-2H3,(H,18,20);(H,6,7)/t12-,13+,16-;/m0./s1
InChIKeyWPXJWHFMIAKYDU-IOKUUTPKSA-N
XLogP1.83
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (CID 155823667) is N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is COCC(=O)N[C@@H]1CN(Cc2scnc2C)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is WPXJWHFMIAKYDU-IOKUUTPKSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-11-14(23-10-17-11)8-19-6-12-4-3-5-22-16(12)13(7-19)18-15(20)9-21-2;3-2(4,5)1(6)7/h10,12-13,16H,3-9H2,1-2H3,(H,18,20);(H,6,7)/t12-,13+,16-;/m0./s1.
What are the key properties of N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).