2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C20H25F3N2O6S — CID 155860519

IUPAC2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CSC2(C1)CN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O4S.C2HF3O2/c1-19(2)17(21)8-22-14-6-18(25-9-14)10-20(11-18)7-13-3-4-15-16(5-13)24-12-23-15;3-2(4,5)1(6)7/h3-5,14H,6-12H2,1-2H3;(H,6,7)
InChIKeyOEHFTQICHJWQNE-UHFFFAOYSA-N
MW478.49 g/mol
LogP2.21
Rot. Bonds5

About 2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155860519) has the molecular formula C20H25F3N2O6S and a molecular weight of 478.49 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155860519
Molecular FormulaC20H25F3N2O6S
Molecular Weight478.49 g/mol
Exact Mass478.14
IUPAC Name2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CSC2(C1)CN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O4S.C2HF3O2/c1-19(2)17(21)8-22-14-6-18(25-9-14)10-20(11-18)7-13-3-4-15-16(5-13)24-12-23-15;3-2(4,5)1(6)7/h3-5,14H,6-12H2,1-2H3;(H,6,7)
InChIKeyOEHFTQICHJWQNE-UHFFFAOYSA-N
XLogP2.21
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155843303
2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155833689
N,N-dimethyl-2-[[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide
CID 131642126
N,N-dimethyl-2-[[2-[(3-methylthiophen-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide
CID 131646725
N,N-dimethyl-2-[[(7S)-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide
CID 124801312
2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022262
N,N-dimethyl-2-[[2-(trifluoromethylsulfonyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide
CID 131692481
2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide
CID 131662609
2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155859653
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070
7-methoxy-2-[(5-methylfuran-2-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155839865
7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155831298

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155860519) is 2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC1CSC2(C1)CN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is OEHFTQICHJWQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S.C2HF3O2/c1-19(2)17(21)8-22-14-6-18(25-9-14)10-20(11-18)7-13-3-4-15-16(5-13)24-12-23-15;3-2(4,5)1(6)7/h3-5,14H,6-12H2,1-2H3;(H,6,7).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 478.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).