2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole

C21H21FN6S — CID 150689421

IUPAC2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole
SMILESCc1cn2nc(-c3cc(F)c4nc(N5CCNC6(CC6)C5)sc4c3)cc(C)c2n1
InChIInChI=1S/C21H21FN6S/c1-12-7-16(26-28-10-13(2)24-19(12)28)14-8-15(22)18-17(9-14)29-20(25-18)27-6-5-23-21(11-27)3-4-21/h7-10,23H,3-6,11H2,1-2H3
InChIKeyJJOHBUGKKLPYSZ-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.70
Rot. Bonds2

About 2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole

2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole (PubChem CID 150689421) has the molecular formula C21H21FN6S and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole
PubChem CID150689421
Molecular FormulaC21H21FN6S
Molecular Weight408.51 g/mol
Exact Mass408.15
IUPAC Name2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole
SMILESCc1cn2nc(-c3cc(F)c4nc(N5CCNC6(CC6)C5)sc4c3)cc(C)c2n1
InChIInChI=1S/C21H21FN6S/c1-12-7-16(26-28-10-13(2)24-19(12)28)14-8-15(22)18-17(9-14)29-20(25-18)27-6-5-23-21(11-27)3-4-21/h7-10,23H,3-6,11H2,1-2H3
InChIKeyJJOHBUGKKLPYSZ-UHFFFAOYSA-N
XLogP3.70
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole?
The IUPAC name of 2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole (CID 150689421) is 2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole is Cc1cn2nc(-c3cc(F)c4nc(N5CCNC6(CC6)C5)sc4c3)cc(C)c2n1.
What is the InChIKey of 2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole?
The InChIKey is JJOHBUGKKLPYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6S/c1-12-7-16(26-28-10-13(2)24-19(12)28)14-8-15(22)18-17(9-14)29-20(25-18)27-6-5-23-21(11-27)3-4-21/h7-10,23H,3-6,11H2,1-2H3.
What are the key properties of 2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole?
2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole has a molecular weight of 408.51 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazole is sourced from PubChem (CID 150689421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).