5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole

C13H15BrN2S — CID 63137728

IUPAC5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole
SMILESCC1(c2nc3cc(Br)ccc3s2)CCCNC1
InChIInChI=1S/C13H15BrN2S/c1-13(5-2-6-15-8-13)12-16-10-7-9(14)3-4-11(10)17-12/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyRRCUKXYIYPKKNM-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.70
Rot. Bonds1

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

5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole (PubChem CID 63137728) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole
PubChem CID63137728
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole
SMILESCC1(c2nc3cc(Br)ccc3s2)CCCNC1
InChIInChI=1S/C13H15BrN2S/c1-13(5-2-6-15-8-13)12-16-10-7-9(14)3-4-11(10)17-12/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyRRCUKXYIYPKKNM-UHFFFAOYSA-N
XLogP3.70
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole?
The IUPAC name of 5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole (CID 63137728) is 5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole?
The canonical SMILES for 5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole is CC1(c2nc3cc(Br)ccc3s2)CCCNC1.
What is the InChIKey of 5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole?
The InChIKey is RRCUKXYIYPKKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-13(5-2-6-15-8-13)12-16-10-7-9(14)3-4-11(10)17-12/h3-4,7,15H,2,5-6,8H2,1H3.
What are the key properties of 5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole?
5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole has a molecular weight of 311.25 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 63137728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).