(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid

C20H25F3N2O5S — CID 155839005

IUPAC(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCSCC1)N1CC2(CC(Oc3ccccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O3S.C2HF3O2/c21-17(14-5-9-24-10-6-14)20-12-18(13-20)11-15(4-8-22-18)23-16-3-1-2-7-19-16;3-2(4,5)1(6)7/h1-3,7,14-15H,4-6,8-13H2;(H,6,7)
InChIKeyWHDJPNIYVXPWGR-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.00
Rot. Bonds3

About (8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid

(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155839005) has the molecular formula C20H25F3N2O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is (8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155839005
Molecular FormulaC20H25F3N2O5S
Molecular Weight462.49 g/mol
Exact Mass462.14
IUPAC Name(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCSCC1)N1CC2(CC(Oc3ccccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O3S.C2HF3O2/c21-17(14-5-9-24-10-6-14)20-12-18(13-20)11-15(4-8-22-18)23-16-3-1-2-7-19-16;3-2(4,5)1(6)7/h1-3,7,14-15H,4-6,8-13H2;(H,6,7)
InChIKeyWHDJPNIYVXPWGR-UHFFFAOYSA-N
XLogP3.00
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(3-fluorocyclobutyl)-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 131692751
2-cyclopropyl-1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155869247
cyclopent-3-en-1-yl-[(8S)-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124787557
1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid
CID 155868688
(2-methoxy-3-pyridinyl)-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827055
2-propylsulfonyl-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155865494
2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155862353
2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 171695335
8-pyridin-2-yloxy-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155830645
2-(2-fluorophenyl)-1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)ethanone
CID 131648181
2-methyl-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 131641036
(4,5-dimethylthiophen-2-yl)-[(8R)-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124912670

Frequently Asked Questions

What is the IUPAC name of (8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155839005) is (8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCSCC1)N1CC2(CC(Oc3ccccn3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WHDJPNIYVXPWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S.C2HF3O2/c21-17(14-5-9-24-10-6-14)20-12-18(13-20)11-15(4-8-22-18)23-16-3-1-2-7-19-16;3-2(4,5)1(6)7/h1-3,7,14-15H,4-6,8-13H2;(H,6,7).
What are the key properties of (8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid?
(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.49 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).