[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C22H19F3N4O2S — CID 118876766

IUPAC[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(c1cccnc1-c1nccs1)N1C[C@@H]2CC[C@H]1[C@H](Oc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H19F3N4O2S/c23-22(24,25)14-4-6-18(28-11-14)31-17-10-13-3-5-16(17)29(12-13)21(30)15-2-1-7-26-19(15)20-27-8-9-32-20/h1-2,4,6-9,11,13,16-17H,3,5,10,12H2/t13-,16+,17-/m1/s1
InChIKeyQIKOHNUYYLBBME-XOKHGSTOSA-N
MW460.48 g/mol
LogP4.69
Rot. Bonds4

About [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 118876766) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID118876766
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC Name[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(c1cccnc1-c1nccs1)N1C[C@@H]2CC[C@H]1[C@H](Oc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H19F3N4O2S/c23-22(24,25)14-4-6-18(28-11-14)31-17-10-13-3-5-16(17)29(12-13)21(30)15-2-1-7-26-19(15)20-27-8-9-32-20/h1-2,4,6-9,11,13,16-17H,3,5,10,12H2/t13-,16+,17-/m1/s1
InChIKeyQIKOHNUYYLBBME-XOKHGSTOSA-N
XLogP4.69
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 118876766) is [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C(c1cccnc1-c1nccs1)N1C[C@@H]2CC[C@H]1[C@H](Oc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is QIKOHNUYYLBBME-XOKHGSTOSA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c23-22(24,25)14-4-6-18(28-11-14)31-17-10-13-3-5-16(17)29(12-13)21(30)15-2-1-7-26-19(15)20-27-8-9-32-20/h1-2,4,6-9,11,13,16-17H,3,5,10,12H2/t13-,16+,17-/m1/s1.
What are the key properties of [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 460.48 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 118876766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).