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

C26H31FN6O2S — CID 153383138

IUPACtert-butyl 4-[[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCc1cn2nc(-c3cc(F)c4nc(N(C)C5CCN(C(=O)OC(C)(C)C)CC5)sc4c3)cc(C)c2n1
InChIInChI=1S/C26H31FN6O2S/c1-15-11-20(30-33-14-16(2)28-23(15)33)17-12-19(27)22-21(13-17)36-24(29-22)31(6)18-7-9-32(10-8-18)25(34)35-26(3,4)5/h11-14,18H,7-10H2,1-6H3
InChIKeySWLDNVMLMYFRFV-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.60
Rot. Bonds3

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

tert-butyl 4-[[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 153383138) has the molecular formula C26H31FN6O2S and a molecular weight of 510.64 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]-methylamino]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]-methylamino]piperidine-1-carboxylate
PubChem CID153383138
Molecular FormulaC26H31FN6O2S
Molecular Weight510.64 g/mol
Exact Mass510.22
IUPAC Nametert-butyl 4-[[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCc1cn2nc(-c3cc(F)c4nc(N(C)C5CCN(C(=O)OC(C)(C)C)CC5)sc4c3)cc(C)c2n1
InChIInChI=1S/C26H31FN6O2S/c1-15-11-20(30-33-14-16(2)28-23(15)33)17-12-19(27)22-21(13-17)36-24(29-22)31(6)18-7-9-32(10-8-18)25(34)35-26(3,4)5/h11-14,18H,7-10H2,1-6H3
InChIKeySWLDNVMLMYFRFV-UHFFFAOYSA-N
XLogP5.60
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate
CID 170340867
tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoroindazol-2-yl]piperidine-1-carboxylate
CID 170340755
tert-butyl 4-[6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazol-2-yl]piperidine-1-carboxylate
CID 170340726
tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate
CID 162432935
tert-butyl 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]piperidine-1-carboxylate
CID 169082139
tert-butyl 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrazolo[3,4-c]pyridin-2-yl]piperidine-1-carboxylate
CID 168902565
tert-butyl 4-[5-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate
CID 168902369
6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride
CID 153383064
tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate
CID 170553818
tert-butyl 4-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate
CID 162433314
tert-butyl (2R)-2-[[[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-8-fluoroimidazo[1,2-a]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 170593491
tert-butyl (3R)-3-[[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate
CID 168978617

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]-methylamino]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]-methylamino]piperidine-1-carboxylate (CID 153383138) is tert-butyl 4-[[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]-methylamino]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]-methylamino]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]-methylamino]piperidine-1-carboxylate is Cc1cn2nc(-c3cc(F)c4nc(N(C)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]-methylamino]piperidine-1-carboxylate?
The InChIKey is SWLDNVMLMYFRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2S/c1-15-11-20(30-33-14-16(2)28-23(15)33)17-12-19(27)22-21(13-17)36-24(29-22)31(6)18-7-9-32(10-8-18)25(34)35-26(3,4)5/h11-14,18H,7-10H2,1-6H3.
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]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 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]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 153383138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).