6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride

C21H24ClFN6S — CID 153383443

IUPAC6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride
SMILESCc1cn2nc(-c3cc(F)c4nc(N5CC(C)NC(C)C5)sc4c3)cc(C)c2n1.Cl
InChIInChI=1S/C21H23FN6S.ClH/c1-11-5-17(26-28-10-14(4)24-20(11)28)15-6-16(22)19-18(7-15)29-21(25-19)27-8-12(2)23-13(3)9-27;/h5-7,10,12-13,23H,8-9H2,1-4H3;1H
InChIKeySPRCJASXWUOXHP-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.37
Rot. Bonds2

About 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride

6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride (PubChem CID 153383443) has the molecular formula C21H24ClFN6S and a molecular weight of 446.98 g/mol. Its IUPAC name is 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride
PubChem CID153383443
Molecular FormulaC21H24ClFN6S
Molecular Weight446.98 g/mol
Exact Mass446.15
IUPAC Name6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride
SMILESCc1cn2nc(-c3cc(F)c4nc(N5CC(C)NC(C)C5)sc4c3)cc(C)c2n1.Cl
InChIInChI=1S/C21H23FN6S.ClH/c1-11-5-17(26-28-10-14(4)24-20(11)28)15-6-16(22)19-18(7-15)29-21(25-19)27-8-12(2)23-13(3)9-27;/h5-7,10,12-13,23H,8-9H2,1-4H3;1H
InChIKeySPRCJASXWUOXHP-UHFFFAOYSA-N
XLogP4.37
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-Amino-1,3-Benzothiazol-6-Yl)-1-{[2-(4-Methylpiperazin-1-Yl)quinolin-3-Yl]methyl}-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 44475990
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
N-(2-aminoethyl)-12-methyl-4-(pyridin-3-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093433
N-(2-aminoethyl)-12-methyl-4-(pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093434
2-methyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)benzo[d]thiazol-5-amine
CID 24815998
N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2-methylsulfanylaniline
CID 54767088
N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-4-methylsulfanylaniline
CID 54767245
3-((5-((1,2,4)Triazolo(1,5-a)pyridin-6-yl)-4-(6-methylpyridin-2-yl)thiazol-2-ylamino)methyl)benzonitrile
CID 70682755
N-[(3-fluorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70695370
US20230303553, Example 19
CID 169073886
US20230303553, Example 13
CID 169073898
US20230303553, Example 28
CID 169073906

Frequently Asked Questions

What is the IUPAC name of 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride?
The IUPAC name of 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride (CID 153383443) is 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride is Cc1cn2nc(-c3cc(F)c4nc(N5CC(C)NC(C)C5)sc4c3)cc(C)c2n1.Cl.
What is the InChIKey of 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride?
The InChIKey is SPRCJASXWUOXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6S.ClH/c1-11-5-17(26-28-10-14(4)24-20(11)28)15-6-16(22)19-18(7-15)29-21(25-19)27-8-12(2)23-13(3)9-27;/h5-7,10,12-13,23H,8-9H2,1-4H3;1H.
What are the key properties of 6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride?
6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 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)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 153383443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).