[4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate

C13H19BrN2O2S — CID 174675389

IUPAC[4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1(c2nc(Br)cs2)CCNCC1
InChIInChI=1S/C13H19BrN2O2S/c1-12(2,3)11(17)18-13(4-6-15-7-5-13)10-16-9(14)8-19-10/h8,15H,4-7H2,1-3H3
InChIKeyGXOZUOCRIAYVBM-UHFFFAOYSA-N
MW347.28 g/mol
LogP3.07
Rot. Bonds2

About [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate

[4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate (PubChem CID 174675389) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate
PubChem CID174675389
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name[4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1(c2nc(Br)cs2)CCNCC1
InChIInChI=1S/C13H19BrN2O2S/c1-12(2,3)11(17)18-13(4-6-15-7-5-13)10-16-9(14)8-19-10/h8,15H,4-7H2,1-3H3
InChIKeyGXOZUOCRIAYVBM-UHFFFAOYSA-N
XLogP3.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate (CID 174675389) is [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1(c2nc(Br)cs2)CCNCC1.
What is the InChIKey of [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate?
The InChIKey is GXOZUOCRIAYVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-12(2,3)11(17)18-13(4-6-15-7-5-13)10-16-9(14)8-19-10/h8,15H,4-7H2,1-3H3.
What are the key properties of [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate?
[4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate has a molecular weight of 347.28 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174675389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).