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

C21H23F3N2O5S — CID 155837995

IUPAC[3-(pyridin-2-yloxymethyl)-2-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)COC(COc1ccccn1)C2
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c22-18(15-4-10-25-13-15)21-8-5-19(6-9-21)11-16(24-14-19)12-23-17-3-1-2-7-20-17;3-2(4,5)1(6)7/h1-4,7,10,13,16H,5-6,8-9,11-12,14H2;(H,6,7)
InChIKeyRANLJFJCMUIUMS-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.87
Rot. Bonds4

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

[3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155837995) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is [3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155837995
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name[3-(pyridin-2-yloxymethyl)-2-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)COC(COc1ccccn1)C2
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c22-18(15-4-10-25-13-15)21-8-5-19(6-9-21)11-16(24-14-19)12-23-17-3-1-2-7-20-17;3-2(4,5)1(6)7/h1-4,7,10,13,16H,5-6,8-9,11-12,14H2;(H,6,7)
InChIKeyRANLJFJCMUIUMS-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

pyridin-4-yl-[3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131658723
[(3R)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 97422987
[3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 131643944
pyridin-3-yl-[(3S)-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418449
(1-methylpyrrol-2-yl)-[3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 118745219
[(3S)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 97419194
(3R)-8-cyclopropylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 97418466
furan-3-yl-[(3R)-3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418404
3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155840879
8-(furan-3-ylmethyl)-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 131655040
[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839257
thiophen-3-yl-[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155829071

Frequently Asked Questions

What is the IUPAC name of [3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155837995) is [3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(pyridin-2-yloxymethyl)-2-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)COC(COc1ccccn1)C2.
What is the InChIKey of [3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RANLJFJCMUIUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S.C2HF3O2/c22-18(15-4-10-25-13-15)21-8-5-19(6-9-21)11-16(24-14-19)12-23-17-3-1-2-7-20-17;3-2(4,5)1(6)7/h1-4,7,10,13,16H,5-6,8-9,11-12,14H2;(H,6,7).
What are the key properties of [3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(pyridin-2-yloxymethyl)-2-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 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).