6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole

C21H22FN5OS — CID 150276687

IUPAC6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole
SMILESCc1cn2nc(-c3cc(F)c4nc(OC5CCN(C)CC5)sc4c3)cc(C)c2n1
InChIInChI=1S/C21H22FN5OS/c1-12-8-17(25-27-11-13(2)23-20(12)27)14-9-16(22)19-18(10-14)29-21(24-19)28-15-4-6-26(3)7-5-15/h8-11,15H,4-7H2,1-3H3
InChIKeyGESFRHLQJQIBRC-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.23
Rot. Bonds3

About 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole

6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole (PubChem CID 150276687) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole.

Molecular Properties

Compound Name6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole
PubChem CID150276687
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole
SMILESCc1cn2nc(-c3cc(F)c4nc(OC5CCN(C)CC5)sc4c3)cc(C)c2n1
InChIInChI=1S/C21H22FN5OS/c1-12-8-17(25-27-11-13(2)23-20(12)27)14-9-16(22)19-18(10-14)29-21(24-19)28-15-4-6-26(3)7-5-15/h8-11,15H,4-7H2,1-3H3
InChIKeyGESFRHLQJQIBRC-UHFFFAOYSA-N
XLogP4.23
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole?
The IUPAC name of 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole (CID 150276687) is 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole.
What is the SMILES notation for 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole?
The canonical SMILES for 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole is Cc1cn2nc(-c3cc(F)c4nc(OC5CCN(C)CC5)sc4c3)cc(C)c2n1.
What is the InChIKey of 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole?
The InChIKey is GESFRHLQJQIBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-12-8-17(25-27-11-13(2)23-20(12)27)14-9-16(22)19-18(10-14)29-21(24-19)28-15-4-6-26(3)7-5-15/h8-11,15H,4-7H2,1-3H3.
What are the key properties of 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole?
6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole has a molecular weight of 411.51 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole is sourced from PubChem (CID 150276687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).