N,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

C17H25F3N4O4S — CID 155840659

IUPACN,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CSC2(C1)CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2S.C2HF3O2/c1-17(2)14(20)8-21-13-4-15(22-9-13)10-19(11-15)7-12-5-16-18(3)6-12;3-2(4,5)1(6)7/h5-6,13H,4,7-11H2,1-3H3;(H,6,7)
InChIKeyTVNWXBYNOTUDML-UHFFFAOYSA-N
MW438.47 g/mol
LogP1.22
Rot. Bonds5

About N,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155840659) has the molecular formula C17H25F3N4O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155840659
Molecular FormulaC17H25F3N4O4S
Molecular Weight438.47 g/mol
Exact Mass438.15
IUPAC NameN,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CSC2(C1)CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2S.C2HF3O2/c1-17(2)14(20)8-21-13-4-15(22-9-13)10-19(11-15)7-12-5-16-18(3)6-12;3-2(4,5)1(6)7/h5-6,13H,4,7-11H2,1-3H3;(H,6,7)
InChIKeyTVNWXBYNOTUDML-UHFFFAOYSA-N
XLogP1.22
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[2-[(1-Methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155827697
7-(Cyclopentylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155840081
8-(Ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155844027
2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155849603
2-[[2-[(1-Ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155859998
7-(Cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155869010
N,N-dimethyl-2-[[(7R)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide
CID 124810044
N,N-dimethyl-2-[[(7S)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide
CID 124810045
2-[[(7S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124831320
2-[[(7R)-2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124831321
2-[[2-[(1-Ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 131653796
N,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide
CID 131658930

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (CID 155840659) is N,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC1CSC2(C1)CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is TVNWXBYNOTUDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S.C2HF3O2/c1-17(2)14(20)8-21-13-4-15(22-9-13)10-19(11-15)7-12-5-16-18(3)6-12;3-2(4,5)1(6)7/h5-6,13H,4,7-11H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.47 g/mol, XLogP of 1.22, 5 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-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).