methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate

C22H22FN5O2S — CID 151045874

IUPACmethyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate
SMILESCOC(=O)Cc1cc(-c2cc(F)c3nc(C4CCNCC4)sc3c2)nn2cc(C)nc12
InChIInChI=1S/C22H22FN5O2S/c1-12-11-28-21(25-12)15(10-19(29)30-2)8-17(27-28)14-7-16(23)20-18(9-14)31-22(26-20)13-3-5-24-6-4-13/h7-9,11,13,24H,3-6,10H2,1-2H3
InChIKeyMDBLTUHIBMKDBJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.64
Rot. Bonds4

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

methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate (PubChem CID 151045874) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate
PubChem CID151045874
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Namemethyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate
SMILESCOC(=O)Cc1cc(-c2cc(F)c3nc(C4CCNCC4)sc3c2)nn2cc(C)nc12
InChIInChI=1S/C22H22FN5O2S/c1-12-11-28-21(25-12)15(10-19(29)30-2)8-17(27-28)14-7-16(23)20-18(9-14)31-22(26-20)13-3-5-24-6-4-13/h7-9,11,13,24H,3-6,10H2,1-2H3
InChIKeyMDBLTUHIBMKDBJ-UHFFFAOYSA-N
XLogP3.64
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate?
The IUPAC name of methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate (CID 151045874) is methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate.
What is the SMILES notation for methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate?
The canonical SMILES for methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate is COC(=O)Cc1cc(-c2cc(F)c3nc(C4CCNCC4)sc3c2)nn2cc(C)nc12.
What is the InChIKey of methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate?
The InChIKey is MDBLTUHIBMKDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-12-11-28-21(25-12)15(10-19(29)30-2)8-17(27-28)14-7-16(23)20-18(9-14)31-22(26-20)13-3-5-24-6-4-13/h7-9,11,13,24H,3-6,10H2,1-2H3.
What are the key properties of methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate?
methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate has a molecular weight of 439.52 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate is sourced from PubChem (CID 151045874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).