[3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C21H23F3N2O5S — CID 155830012

IUPAC[3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CC1)CC(OCc1ccncc1)CO2
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c22-18(16-3-10-25-14-16)21-8-4-19(5-9-21)11-17(13-24-19)23-12-15-1-6-20-7-2-15;3-2(4,5)1(6)7/h1-3,6-7,10,14,17H,4-5,8-9,11-13H2;(H,6,7)
InChIKeyJMDYNSHQYISGSN-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.76
Rot. Bonds4

About [3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155830012) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is [3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155830012
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name[3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CC1)CC(OCc1ccncc1)CO2
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c22-18(16-3-10-25-14-16)21-8-4-19(5-9-21)11-17(13-24-19)23-12-15-1-6-20-7-2-15;3-2(4,5)1(6)7/h1-3,6-7,10,14,17H,4-5,8-9,11-13H2;(H,6,7)
InChIKeyJMDYNSHQYISGSN-UHFFFAOYSA-N
XLogP3.76
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155830012) is [3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC2(CC1)CC(OCc1ccncc1)CO2.
What is the InChIKey of [3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JMDYNSHQYISGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S.C2HF3O2/c22-18(16-3-10-25-14-16)21-8-4-19(5-9-21)11-17(13-24-19)23-12-15-1-6-20-7-2-15;3-2(4,5)1(6)7/h1-3,6-7,10,14,17H,4-5,8-9,11-13H2;(H,6,7).
What are the key properties of [3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).