(3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid

C21H23F3N2O5S — CID 155837829

IUPAC(3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c1-14-5-11-25-17(14)18(22)21-9-6-19(7-10-21)12-15(13-23-19)24-16-4-2-3-8-20-16;3-2(4,5)1(6)7/h2-5,8,11,15H,6-7,9-10,12-13H2,1H3;(H,6,7)
InChIKeySPTBMFXXUJKNMY-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.93
Rot. Bonds3

About (3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid

(3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155837829) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155837829
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name(3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c1-14-5-11-25-17(14)18(22)21-9-6-19(7-10-21)12-15(13-23-19)24-16-4-2-3-8-20-16;3-2(4,5)1(6)7/h2-5,8,11,15H,6-7,9-10,12-13H2,1H3;(H,6,7)
InChIKeySPTBMFXXUJKNMY-UHFFFAOYSA-N
XLogP3.93
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155850390
2-pyridin-2-yl-1-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746938
(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833164
2-phenoxy-1-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155842885
8-(cyclopropylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171695866
[(3S)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 97419194
8-(oxan-4-yl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692809
(6-methyl-3-pyridinyl)-[(3S)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97419197
[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155825876
(3R,5S)-3-pyridin-2-yloxy-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155849353
(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 171696435
(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155852730

Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid (CID 155837829) is (3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccsc1C(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of (3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SPTBMFXXUJKNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S.C2HF3O2/c1-14-5-11-25-17(14)18(22)21-9-6-19(7-10-21)12-15(13-23-19)24-16-4-2-3-8-20-16;3-2(4,5)1(6)7/h2-5,8,11,15H,6-7,9-10,12-13H2,1H3;(H,6,7).
What are the key properties of (3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
(3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).