2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole

C11H17BrN2S — CID 80673929

IUPAC2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole
SMILESCCc1csc(N2CCCC(CBr)C2)n1
InChIInChI=1S/C11H17BrN2S/c1-2-10-8-15-11(13-10)14-5-3-4-9(6-12)7-14/h8-9H,2-7H2,1H3
InChIKeyXSGVNGQUGLGKRH-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.32
Rot. Bonds3

About 2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole

2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole (PubChem CID 80673929) has the molecular formula C11H17BrN2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole
PubChem CID80673929
Molecular FormulaC11H17BrN2S
Molecular Weight289.24 g/mol
Exact Mass288.03
IUPAC Name2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole
SMILESCCc1csc(N2CCCC(CBr)C2)n1
InChIInChI=1S/C11H17BrN2S/c1-2-10-8-15-11(13-10)14-5-3-4-9(6-12)7-14/h8-9H,2-7H2,1H3
InChIKeyXSGVNGQUGLGKRH-UHFFFAOYSA-N
XLogP3.32
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole?
The IUPAC name of 2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole (CID 80673929) is 2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole.
What is the SMILES notation for 2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole?
The canonical SMILES for 2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole is CCc1csc(N2CCCC(CBr)C2)n1.
What is the InChIKey of 2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole?
The InChIKey is XSGVNGQUGLGKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S/c1-2-10-8-15-11(13-10)14-5-3-4-9(6-12)7-14/h8-9H,2-7H2,1H3.
What are the key properties of 2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole?
2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole has a molecular weight of 289.24 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole is sourced from PubChem (CID 80673929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).