(4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C22H25F3N2O5S — CID 155844967

IUPAC(4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CC3(C2)OCCC3COCc2ccncc2)sc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3S.C2HF3O2/c1-14-9-18(26-15(14)2)19(23)22-12-20(13-22)17(5-8-25-20)11-24-10-16-3-6-21-7-4-16;3-2(4,5)1(6)7/h3-4,6-7,9,17H,5,8,10-13H2,1-2H3;(H,6,7)
InChIKeyXDRYGQPAWGNVSA-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.84
Rot. Bonds5

About (4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

(4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155844967) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is (4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155844967
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name(4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CC3(C2)OCCC3COCc2ccncc2)sc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3S.C2HF3O2/c1-14-9-18(26-15(14)2)19(23)22-12-20(13-22)17(5-8-25-20)11-24-10-16-3-6-21-7-4-16;3-2(4,5)1(6)7/h3-4,6-7,9,17H,5,8,10-13H2,1-2H3;(H,6,7)
InChIKeyXDRYGQPAWGNVSA-UHFFFAOYSA-N
XLogP3.84
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155859823
2-[(4-methylphenyl)methyl]-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155832965
(5-methyl-1,2-oxazol-3-yl)-[(8R)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124893169
(3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124800651
(2-methylfuran-3-yl)-[(8R)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124810284
(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693938
8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155831403
2-(4-fluorophenyl)-1-[(8R)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124796836
2-(4-methylphenyl)sulfonyl-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155868706
(4-methylphenyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124822248
2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155836280
[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 131654987

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155844967) is (4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2CC3(C2)OCCC3COCc2ccncc2)sc1C.O=C(O)C(F)(F)F.
What is the InChIKey of (4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XDRYGQPAWGNVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.C2HF3O2/c1-14-9-18(26-15(14)2)19(23)22-12-20(13-22)17(5-8-25-20)11-24-10-16-3-6-21-7-4-16;3-2(4,5)1(6)7/h3-4,6-7,9,17H,5,8,10-13H2,1-2H3;(H,6,7).
What are the key properties of (4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
(4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 486.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethylthiophen-2-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).