tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate

C13H19BrN2O2S — CID 58180056

IUPACtert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-13(2,3)18-12(17)16-6-4-9(5-7-16)11-15-8-10(14)19-11/h8-9H,4-7H2,1-3H3
InChIKeyFJQABAIILWOQDF-UHFFFAOYSA-N
MW347.28 g/mol
LogP4.02
Rot. Bonds1

About tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate

tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate (PubChem CID 58180056) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate
PubChem CID58180056
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Nametert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-13(2,3)18-12(17)16-6-4-9(5-7-16)11-15-8-10(14)19-11/h8-9H,4-7H2,1-3H3
InChIKeyFJQABAIILWOQDF-UHFFFAOYSA-N
XLogP4.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Fluoro-4-thiazol-2-yl-piperidine-1-carboxylic acid tert-butyl ester
CID 57423797
Tert-butyl 4-(5-bromothiazol-2-yl)-4-fluoropiperidine-1-carboxylate
CID 57685866
Tert-butyl 4-[1-[(5-bromo-1,3-thiazol-2-yl)oxy]-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 141311733
4-(5-Bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid
CID 163683400
Tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-3-fluoropyrrolidine-1-carboxylate
CID 176152339
Tert-butyl 4-(1,3-thiazol-2-ylmethyl)piperidine-1-carboxylate
CID 18538756
3-(2-Thiazolyl)-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
CID 53485227
Tert-butyl 4-(5-bromothiazol-2-yl)-4-hydroxypiperidine-1-carboxylate
CID 57686401
Tert-butyl 4-(thiazol-2-yl)piperidine-1-carboxylate
CID 58179889
Tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 58180223
Tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 58185544
4-(5-Bromo-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 66867991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate (CID 58180056) is tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The InChIKey is FJQABAIILWOQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-13(2,3)18-12(17)16-6-4-9(5-7-16)11-15-8-10(14)19-11/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate has a molecular weight of 347.28 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58180056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).