tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate

C25H28FN5O2S — CID 153383401

IUPACtert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
SMILESCc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)sc4c3)cc(C)c2n1
InChIInChI=1S/C25H28FN5O2S/c1-14-10-19(29-31-13-15(2)27-22(14)31)17-11-18(26)21-20(12-17)34-23(28-21)16-6-8-30(9-7-16)24(32)33-25(3,4)5/h10-13,16H,6-9H2,1-5H3
InChIKeyNECJKMDKJHIMFV-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.88
Rot. Bonds2

About tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate (PubChem CID 153383401) has the molecular formula C25H28FN5O2S and a molecular weight of 481.60 g/mol. Its IUPAC name is tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
PubChem CID153383401
Molecular FormulaC25H28FN5O2S
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
SMILESCc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)sc4c3)cc(C)c2n1
InChIInChI=1S/C25H28FN5O2S/c1-14-10-19(29-31-13-15(2)27-22(14)31)17-11-18(26)21-20(12-17)34-23(28-21)16-6-8-30(9-7-16)24(32)33-25(3,4)5/h10-13,16H,6-9H2,1-5H3
InChIKeyNECJKMDKJHIMFV-UHFFFAOYSA-N
XLogP5.88
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate (CID 153383401) is tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate is Cc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)sc4c3)cc(C)c2n1.
What is the InChIKey of tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is NECJKMDKJHIMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S/c1-14-10-19(29-31-13-15(2)27-22(14)31)17-11-18(26)21-20(12-17)34-23(28-21)16-6-8-30(9-7-16)24(32)33-25(3,4)5/h10-13,16H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 153383401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).