tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate

C17H20BrFN2O2S — CID 153383485

IUPACtert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3c(F)cc(Br)cc3s2)CC1
InChIInChI=1S/C17H20BrFN2O2S/c1-17(2,3)23-16(22)21-6-4-10(5-7-21)15-20-14-12(19)8-11(18)9-13(14)24-15/h8-10H,4-7H2,1-3H3
InChIKeyHUJGFSZVGCLMRK-UHFFFAOYSA-N
MW415.33 g/mol
LogP5.31
Rot. Bonds1

About tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate

tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate (PubChem CID 153383485) has the molecular formula C17H20BrFN2O2S and a molecular weight of 415.33 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
PubChem CID153383485
Molecular FormulaC17H20BrFN2O2S
Molecular Weight415.33 g/mol
Exact Mass414.04
IUPAC Nametert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3c(F)cc(Br)cc3s2)CC1
InChIInChI=1S/C17H20BrFN2O2S/c1-17(2,3)23-16(22)21-6-4-10(5-7-21)15-20-14-12(19)8-11(18)9-13(14)24-15/h8-10H,4-7H2,1-3H3
InChIKeyHUJGFSZVGCLMRK-UHFFFAOYSA-N
XLogP5.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate
CID 153383224
tert-butyl 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 66509374
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 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 170340767
tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
CID 142746953
tert-butyl 4-(2-amino-7-fluoro-3H-benzimidazol-5-yl)piperidine-1-carboxylate
CID 172553980
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 160737003
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-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate
CID 162433134
2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid
CID 164537670
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate (CID 153383485) is tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc3c(F)cc(Br)cc3s2)CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate?
The InChIKey is HUJGFSZVGCLMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O2S/c1-17(2,3)23-16(22)21-6-4-10(5-7-21)15-20-14-12(19)8-11(18)9-13(14)24-15/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate has a molecular weight of 415.33 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 153383485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).