2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C16H22F3N3O5S — CID 127023874

IUPAC2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S.C2HF3O2/c1-16(2)14(18)9-20-12-5-17(6-13-15-3-4-21-13)11-8-19-7-10(11)12;3-2(4,5)1(6)7/h3-4,10-12H,5-9H2,1-2H3;(H,6,7)/t10-,11+,12-;/m0./s1
InChIKeyGLJKUHQYHJHBOK-XNGOQOFYSA-N
MW425.43 g/mol
LogP1.08
Rot. Bonds5

About 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127023874) has the molecular formula C16H22F3N3O5S and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127023874
Molecular FormulaC16H22F3N3O5S
Molecular Weight425.43 g/mol
Exact Mass425.12
IUPAC Name2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S.C2HF3O2/c1-16(2)14(18)9-20-12-5-17(6-13-15-3-4-21-13)11-8-19-7-10(11)12;3-2(4,5)1(6)7/h3-4,10-12H,5-9H2,1-2H3;(H,6,7)/t10-,11+,12-;/m0./s1
InChIKeyGLJKUHQYHJHBOK-XNGOQOFYSA-N
XLogP1.08
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 127023874) is 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GLJKUHQYHJHBOK-XNGOQOFYSA-N. The full InChI is InChI=1S/C14H21N3O3S.C2HF3O2/c1-16(2)14(18)9-20-12-5-17(6-13-15-3-4-21-13)11-8-19-7-10(11)12;3-2(4,5)1(6)7/h3-4,10-12H,5-9H2,1-2H3;(H,6,7)/t10-,11+,12-;/m0./s1.
What are the key properties of 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 425.43 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).