N,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid

C16H21F3N4O4S — CID 155864336

IUPACN,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CSC2(C1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2S.C2HF3O2/c1-17(2)12(19)7-20-11-6-14(21-8-11)9-18(10-14)13-15-4-3-5-16-13;3-2(4,5)1(6)7/h3-5,11H,6-10H2,1-2H3;(H,6,7)
InChIKeyQOWNGWGULXEZIN-UHFFFAOYSA-N
MW422.43 g/mol
LogP1.28
Rot. Bonds4

About N,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155864336) has the molecular formula C16H21F3N4O4S and a molecular weight of 422.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155864336
Molecular FormulaC16H21F3N4O4S
Molecular Weight422.43 g/mol
Exact Mass422.12
IUPAC NameN,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CSC2(C1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2S.C2HF3O2/c1-17(2)12(19)7-20-11-6-14(21-8-11)9-18(10-14)13-15-4-3-5-16-13;3-2(4,5)1(6)7/h3-5,11H,6-10H2,1-2H3;(H,6,7)
InChIKeyQOWNGWGULXEZIN-UHFFFAOYSA-N
XLogP1.28
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC1CSC2(C1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QOWNGWGULXEZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S.C2HF3O2/c1-17(2)12(19)7-20-11-6-14(21-8-11)9-18(10-14)13-15-4-3-5-16-13;3-2(4,5)1(6)7/h3-5,11H,6-10H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 422.43 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octan-7-yl)oxy]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).