2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C18H26F3N3O5S — CID 155840955

IUPAC2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC[C@@]12CCO[C@@H]1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-18(2)15(20)10-21-12-16-4-7-22-13(16)3-6-19(11-16)9-14-17-5-8-23-14;3-2(4,5)1(6)7/h5,8,13H,3-4,6-7,9-12H2,1-2H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyGUSRGENBGXDRKJ-CACIRBSMSA-N
MW453.48 g/mol
LogP1.86
Rot. Bonds6

About 2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155840955) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155840955
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC[C@@]12CCO[C@@H]1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-18(2)15(20)10-21-12-16-4-7-22-13(16)3-6-19(11-16)9-14-17-5-8-23-14;3-2(4,5)1(6)7/h5,8,13H,3-4,6-7,9-12H2,1-2H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyGUSRGENBGXDRKJ-CACIRBSMSA-N
XLogP1.86
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155840955) is 2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC[C@@]12CCO[C@@H]1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GUSRGENBGXDRKJ-CACIRBSMSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-18(2)15(20)10-21-12-16-4-7-22-13(16)3-6-19(11-16)9-14-17-5-8-23-14;3-2(4,5)1(6)7/h5,8,13H,3-4,6-7,9-12H2,1-2H3;(H,6,7)/t13-,16+;/m1./s1.
What are the key properties of 2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).