tert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate

C24H26FN5O2S — CID 153383263

IUPACtert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
SMILESCc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)sc4c3)ccc2n1
InChIInChI=1S/C24H26FN5O2S/c1-14-13-30-20(26-14)6-5-18(28-30)16-11-17(25)21-19(12-16)33-22(27-21)15-7-9-29(10-8-15)23(31)32-24(2,3)4/h5-6,11-13,15H,7-10H2,1-4H3
InChIKeySWRLAHFEUHBJCX-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.57
Rot. Bonds2

About tert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate (PubChem CID 153383263) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
PubChem CID153383263
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Nametert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
SMILESCc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)sc4c3)ccc2n1
InChIInChI=1S/C24H26FN5O2S/c1-14-13-30-20(26-14)6-5-18(28-30)16-11-17(25)21-19(12-16)33-22(27-21)15-7-9-29(10-8-15)23(31)32-24(2,3)4/h5-6,11-13,15H,7-10H2,1-4H3
InChIKeySWRLAHFEUHBJCX-UHFFFAOYSA-N
XLogP5.57
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate (CID 153383263) is tert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate is Cc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)sc4c3)ccc2n1.
What is the InChIKey of tert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is SWRLAHFEUHBJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-14-13-30-20(26-14)6-5-18(28-30)16-11-17(25)21-19(12-16)33-22(27-21)15-7-9-29(10-8-15)23(31)32-24(2,3)4/h5-6,11-13,15H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 153383263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).