6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile

C21H20FN7S — CID 152515451

IUPAC6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile
SMILESCc1cn2nc(-c3cc(F)c4nc(N(C)C5CCNCC5)sc4c3)cc(C#N)c2n1
InChIInChI=1S/C21H20FN7S/c1-12-11-29-20(25-12)14(10-23)8-17(27-29)13-7-16(22)19-18(9-13)30-21(26-19)28(2)15-3-5-24-6-4-15/h7-9,11,15,24H,3-6H2,1-2H3
InChIKeyYGKCMZKCBLJMCK-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.51
Rot. Bonds3

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

6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile (PubChem CID 152515451) has the molecular formula C21H20FN7S and a molecular weight of 421.51 g/mol. Its IUPAC name is 6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile.

Molecular Properties

Compound Name6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile
PubChem CID152515451
Molecular FormulaC21H20FN7S
Molecular Weight421.51 g/mol
Exact Mass421.15
IUPAC Name6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile
SMILESCc1cn2nc(-c3cc(F)c4nc(N(C)C5CCNCC5)sc4c3)cc(C#N)c2n1
InChIInChI=1S/C21H20FN7S/c1-12-11-29-20(25-12)14(10-23)8-17(27-29)13-7-16(22)19-18(9-13)30-21(26-19)28(2)15-3-5-24-6-4-15/h7-9,11,15,24H,3-6H2,1-2H3
InChIKeyYGKCMZKCBLJMCK-UHFFFAOYSA-N
XLogP3.51
TPSA82.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile?
The IUPAC name of 6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile (CID 152515451) is 6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile.
What is the SMILES notation for 6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile?
The canonical SMILES for 6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile is Cc1cn2nc(-c3cc(F)c4nc(N(C)C5CCNCC5)sc4c3)cc(C#N)c2n1.
What is the InChIKey of 6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile?
The InChIKey is YGKCMZKCBLJMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7S/c1-12-11-29-20(25-12)14(10-23)8-17(27-29)13-7-16(22)19-18(9-13)30-21(26-19)28(2)15-3-5-24-6-4-15/h7-9,11,15,24H,3-6H2,1-2H3.
What are the key properties of 6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile?
6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile has a molecular weight of 421.51 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile is sourced from PubChem (CID 152515451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).