5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole

C14H17BrN2S — CID 63126041

IUPAC5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole
SMILESCCC1(c2nc3cc(Br)ccc3s2)CCNCC1
InChIInChI=1S/C14H17BrN2S/c1-2-14(5-7-16-8-6-14)13-17-11-9-10(15)3-4-12(11)18-13/h3-4,9,16H,2,5-8H2,1H3
InChIKeyRDBOJGKNRLDKFN-UHFFFAOYSA-N
MW325.27 g/mol
LogP4.09
Rot. Bonds2

About 5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole

5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole (PubChem CID 63126041) has the molecular formula C14H17BrN2S and a molecular weight of 325.27 g/mol. Its IUPAC name is 5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole
PubChem CID63126041
Molecular FormulaC14H17BrN2S
Molecular Weight325.27 g/mol
Exact Mass324.03
IUPAC Name5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole
SMILESCCC1(c2nc3cc(Br)ccc3s2)CCNCC1
InChIInChI=1S/C14H17BrN2S/c1-2-14(5-7-16-8-6-14)13-17-11-9-10(15)3-4-12(11)18-13/h3-4,9,16H,2,5-8H2,1H3
InChIKeyRDBOJGKNRLDKFN-UHFFFAOYSA-N
XLogP4.09
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole?
The IUPAC name of 5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole (CID 63126041) is 5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole is CCC1(c2nc3cc(Br)ccc3s2)CCNCC1.
What is the InChIKey of 5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole?
The InChIKey is RDBOJGKNRLDKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-2-14(5-7-16-8-6-14)13-17-11-9-10(15)3-4-12(11)18-13/h3-4,9,16H,2,5-8H2,1H3.
What are the key properties of 5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole?
5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole has a molecular weight of 325.27 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 63126041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).