2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole

C22H22FN5S — CID 152555143

IUPAC2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole
SMILESCc1cn2nc(-c3cc(F)c4nc(C56CCN(CC5)CC6)sc4c3)cc(C)c2n1
InChIInChI=1S/C22H22FN5S/c1-13-9-17(26-28-12-14(2)24-20(13)28)15-10-16(23)19-18(11-15)29-21(25-19)22-3-6-27(7-4-22)8-5-22/h9-12H,3-8H2,1-2H3
InChIKeyYOHZPQUSXBGVJG-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.50
Rot. Bonds2

About 2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole

2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole (PubChem CID 152555143) has the molecular formula C22H22FN5S and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole
PubChem CID152555143
Molecular FormulaC22H22FN5S
Molecular Weight407.52 g/mol
Exact Mass407.16
IUPAC Name2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole
SMILESCc1cn2nc(-c3cc(F)c4nc(C56CCN(CC5)CC6)sc4c3)cc(C)c2n1
InChIInChI=1S/C22H22FN5S/c1-13-9-17(26-28-12-14(2)24-20(13)28)15-10-16(23)19-18(11-15)29-21(25-19)22-3-6-27(7-4-22)8-5-22/h9-12H,3-8H2,1-2H3
InChIKeyYOHZPQUSXBGVJG-UHFFFAOYSA-N
XLogP4.50
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole (CID 152555143) is 2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole is Cc1cn2nc(-c3cc(F)c4nc(C56CCN(CC5)CC6)sc4c3)cc(C)c2n1.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole?
The InChIKey is YOHZPQUSXBGVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5S/c1-13-9-17(26-28-12-14(2)24-20(13)28)15-10-16(23)19-18(11-15)29-21(25-19)22-3-6-27(7-4-22)8-5-22/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole?
2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole has a molecular weight of 407.52 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-4-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole is sourced from PubChem (CID 152555143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).