2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C17H23F3N4O5S — CID 155861508

IUPAC2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(OCC(=O)N(C)C)CS3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c1-18(2)14(20)6-22-11-5-15(23-7-11)8-19(9-15)12-4-13(21-3)17-10-16-12;3-2(4,5)1(6)7/h4,10-11H,5-9H2,1-3H3;(H,6,7)
InChIKeyAYYWEHNPTQANEC-UHFFFAOYSA-N
MW452.46 g/mol
LogP1.29
Rot. Bonds5

About 2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155861508) has the molecular formula C17H23F3N4O5S and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155861508
Molecular FormulaC17H23F3N4O5S
Molecular Weight452.46 g/mol
Exact Mass452.13
IUPAC Name2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(OCC(=O)N(C)C)CS3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c1-18(2)14(20)6-22-11-5-15(23-7-11)8-19(9-15)12-4-13(21-3)17-10-16-12;3-2(4,5)1(6)7/h4,10-11H,5-9H2,1-3H3;(H,6,7)
InChIKeyAYYWEHNPTQANEC-UHFFFAOYSA-N
XLogP1.29
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-(Methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155837780
2-(6-Methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155839231
2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155861702
2-[[2-(6-Methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155862087
8-(Ethoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155864219
N,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155864336
2-[[2-(6-Methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155865136
2-[[2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.4]octan-7-yl]methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155866576
2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155868490
2-[[(7R)-2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide
CID 124809779
2-[[(7S)-2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide
CID 124809780
2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide
CID 131646819

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155861508) is 2-[[2-(6-methoxypyrimidin-4-yl)-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-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(CC(OCC(=O)N(C)C)CS3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is AYYWEHNPTQANEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S.C2HF3O2/c1-18(2)14(20)6-22-11-5-15(23-7-11)8-19(9-15)12-4-13(21-3)17-10-16-12;3-2(4,5)1(6)7/h4,10-11H,5-9H2,1-3H3;(H,6,7).
What are the key properties of 2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 452.46 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).