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

C15H22N4O3S — CID 131646819

IUPAC2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide
SMILESCOc1cc(N2CC3(CC(OCC(=O)N(C)C)CS3)C2)ncn1
InChIInChI=1S/C15H22N4O3S/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/h4,10-11H,5-9H2,1-3H3
InChIKeyTYOFBDZQCFGBLW-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.65
Rot. Bonds5

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

2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide (PubChem CID 131646819) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 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.

Molecular Properties

Compound Name2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide
PubChem CID131646819
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide
SMILESCOc1cc(N2CC3(CC(OCC(=O)N(C)C)CS3)C2)ncn1
InChIInChI=1S/C15H22N4O3S/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/h4,10-11H,5-9H2,1-3H3
InChIKeyTYOFBDZQCFGBLW-UHFFFAOYSA-N
XLogP0.65
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide (CID 131646819) is 2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide.
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?
The canonical SMILES for 2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide is COc1cc(N2CC3(CC(OCC(=O)N(C)C)CS3)C2)ncn1.
What is the InChIKey of 2-[[2-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is TYOFBDZQCFGBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/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/h4,10-11H,5-9H2,1-3H3.
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-(6-methoxypyrimidin-4-yl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 338.43 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 131646819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).