6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid

C20H18FN5O2S — CID 151938891

IUPAC6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid
SMILESCc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc(C(=O)O)c2n1
InChIInChI=1S/C20H18FN5O2S/c1-10-9-26-18(23-10)13(20(27)28)8-15(25-26)12-6-14(21)17-16(7-12)29-19(24-17)11-2-4-22-5-3-11/h6-9,11,22H,2-5H2,1H3,(H,27,28)
InChIKeyTUFSOMFHIWAKMN-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.62
Rot. Bonds3

About 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid

6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid (PubChem CID 151938891) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid
PubChem CID151938891
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid
SMILESCc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc(C(=O)O)c2n1
InChIInChI=1S/C20H18FN5O2S/c1-10-9-26-18(23-10)13(20(27)28)8-15(25-26)12-6-14(21)17-16(7-12)29-19(24-17)11-2-4-22-5-3-11/h6-9,11,22H,2-5H2,1H3,(H,27,28)
InChIKeyTUFSOMFHIWAKMN-UHFFFAOYSA-N
XLogP3.62
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The IUPAC name of 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid (CID 151938891) is 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid.
What is the SMILES notation for 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The canonical SMILES for 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid is Cc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc(C(=O)O)c2n1.
What is the InChIKey of 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The InChIKey is TUFSOMFHIWAKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-10-9-26-18(23-10)13(20(27)28)8-15(25-26)12-6-14(21)17-16(7-12)29-19(24-17)11-2-4-22-5-3-11/h6-9,11,22H,2-5H2,1H3,(H,27,28).
What are the key properties of 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid?
6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid has a molecular weight of 411.46 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid is sourced from PubChem (CID 151938891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).