2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride

C40H41ClF2N10S2 — CID 158587160

IUPAC2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride
SMILESCCN1CCC(c2nc3c(F)cc(-c4ccc5nc(C)cn5n4)cc3s2)CC1.Cc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)ccc2n1.Cl
InChIInChI=1S/C21H22FN5S.C19H18FN5S.ClH/c1-3-26-8-6-14(7-9-26)21-24-20-16(22)10-15(11-18(20)28-21)17-4-5-19-23-13(2)12-27(19)25-17;1-11-10-25-17(22-11)3-2-15(24-25)13-8-14(20)18-16(9-13)26-19(23-18)12-4-6-21-7-5-12;/h4-5,10-12,14H,3,6-9H2,1-2H3;2-3,8-10,12,21H,4-7H2,1H3;1H
InChIKeyUDCYGSLRAOYIFS-UHFFFAOYSA-N
MW799.42 g/mol
LogP9.00
Rot. Bonds5

About 2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride

2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride (PubChem CID 158587160) has the molecular formula C40H41ClF2N10S2 and a molecular weight of 799.42 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride
PubChem CID158587160
Molecular FormulaC40H41ClF2N10S2
Molecular Weight799.42 g/mol
Exact Mass798.26
IUPAC Name2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride
SMILESCCN1CCC(c2nc3c(F)cc(-c4ccc5nc(C)cn5n4)cc3s2)CC1.Cc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)ccc2n1.Cl
InChIInChI=1S/C21H22FN5S.C19H18FN5S.ClH/c1-3-26-8-6-14(7-9-26)21-24-20-16(22)10-15(11-18(20)28-21)17-4-5-19-23-13(2)12-27(19)25-17;1-11-10-25-17(22-11)3-2-15(24-25)13-8-14(20)18-16(9-13)26-19(23-18)12-4-6-21-7-5-12;/h4-5,10-12,14H,3,6-9H2,1-2H3;2-3,8-10,12,21H,4-7H2,1H3;1H
InChIKeyUDCYGSLRAOYIFS-UHFFFAOYSA-N
XLogP9.00
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.42
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride with MolForge

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Related Compounds

6-[6-(4-Methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole
CID 127037644
6-[4-Amino-1-[[2-(4-methylpiperazin-4-ium-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 72199472
(S)-6-(benzo[d]thiazol-6-yl)-N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)imidazo[1,2-b]pyridazin-8-amine
CID 71526082
US10336761, Example 295
CID 126484422
6-[4-Amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 58515028
6-[4-Amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 90294775
10-[2-[4-[2-Fluoro-5-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 16129438
Trans-N2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 20817078
6-[6-[3-(4-Fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole
CID 23537597
4-[6-[6-[1-[Cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile
CID 68812612
2-butyl-6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole
CID 90721202
2-Butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole
CID 91484485

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride (CID 158587160) is 2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride is CCN1CCC(c2nc3c(F)cc(-c4ccc5nc(C)cn5n4)cc3s2)CC1.Cc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)ccc2n1.Cl.
What is the InChIKey of 2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride?
The InChIKey is UDCYGSLRAOYIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5S.C19H18FN5S.ClH/c1-3-26-8-6-14(7-9-26)21-24-20-16(22)10-15(11-18(20)28-21)17-4-5-19-23-13(2)12-27(19)25-17;1-11-10-25-17(22-11)3-2-15(24-25)13-8-14(20)18-16(9-13)26-19(23-18)12-4-6-21-7-5-12;/h4-5,10-12,14H,3,6-9H2,1-2H3;2-3,8-10,12,21H,4-7H2,1H3;1H.
What are the key properties of 2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride?
2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride has a molecular weight of 799.42 g/mol, XLogP of 9.00, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperidin-4-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 158587160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).