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

C18H22BrFN2O2S — CID 153383224

IUPACtert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2nc3c(F)cc(Br)cc3s2)CC1
InChIInChI=1S/C18H22BrFN2O2S/c1-17(2,3)24-16(23)22-7-5-18(4,6-8-22)15-21-14-12(20)9-11(19)10-13(14)25-15/h9-10H,5-8H2,1-4H3
InChIKeyRHFSNEYHVHJHHO-UHFFFAOYSA-N
MW429.36 g/mol
LogP5.49
Rot. Bonds1

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

tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate (PubChem CID 153383224) has the molecular formula C18H22BrFN2O2S and a molecular weight of 429.36 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate
PubChem CID153383224
Molecular FormulaC18H22BrFN2O2S
Molecular Weight429.36 g/mol
Exact Mass428.06
IUPAC Nametert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2nc3c(F)cc(Br)cc3s2)CC1
InChIInChI=1S/C18H22BrFN2O2S/c1-17(2,3)24-16(23)22-7-5-18(4,6-8-22)15-21-14-12(20)9-11(19)10-13(14)25-15/h9-10H,5-8H2,1-4H3
InChIKeyRHFSNEYHVHJHHO-UHFFFAOYSA-N
XLogP5.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 55.49
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)piperidine-1-carboxylate
CID 153383485
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 170340767
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 139511949
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176737012
tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate
CID 175991337
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 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl 1-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 162433144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate (CID 153383224) is tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(c2nc3c(F)cc(Br)cc3s2)CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate?
The InChIKey is RHFSNEYHVHJHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN2O2S/c1-17(2,3)24-16(23)22-7-5-18(4,6-8-22)15-21-14-12(20)9-11(19)10-13(14)25-15/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate?
tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate has a molecular weight of 429.36 g/mol, XLogP of 5.49, 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)-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 153383224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).