6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole

C13H15BrN2S — CID 79533850

IUPAC6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole
SMILESBrc1ccc2nc(CC3CCCNC3)sc2c1
InChIInChI=1S/C13H15BrN2S/c14-10-3-4-11-12(7-10)17-13(16-11)6-9-2-1-5-15-8-9/h3-4,7,9,15H,1-2,5-6,8H2
InChIKeySGJMCMQCYQLTGG-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.60
Rot. Bonds2

About 6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole

6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole (PubChem CID 79533850) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole
PubChem CID79533850
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole
SMILESBrc1ccc2nc(CC3CCCNC3)sc2c1
InChIInChI=1S/C13H15BrN2S/c14-10-3-4-11-12(7-10)17-13(16-11)6-9-2-1-5-15-8-9/h3-4,7,9,15H,1-2,5-6,8H2
InChIKeySGJMCMQCYQLTGG-UHFFFAOYSA-N
XLogP3.60
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(piperidin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 116994108
5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
CID 84632613
3-bromo-5-(piperidin-3-ylmethyl)pyridine
CID 104811408
4,7-dimethyl-2-(piperidin-3-ylmethyl)-1,3-benzothiazole
CID 84638390
N-(1,3-benzothiazol-2-ylmethyl)-1-piperidin-3-ylmethanamine
CID 80553613
8-bromo-3-(piperidin-3-ylmethyl)quinoline
CID 84644812
6-bromo-3-(piperidin-3-ylmethyl)-1H-quinolin-2-one
CID 84645834
5-(fluoromethyl)-4-methyl-2-(piperidin-3-ylmethyl)-1,3-thiazole
CID 84792288
2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
CID 84795648
5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole
CID 62216200
5-(4-bromo-2-methylphenyl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63221693
2-bromo-5-[[(3S)-piperidin-3-yl]methyl]pyridine
CID 130804072

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole (CID 79533850) is 6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole is Brc1ccc2nc(CC3CCCNC3)sc2c1.
What is the InChIKey of 6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole?
The InChIKey is SGJMCMQCYQLTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c14-10-3-4-11-12(7-10)17-13(16-11)6-9-2-1-5-15-8-9/h3-4,7,9,15H,1-2,5-6,8H2.
What are the key properties of 6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole?
6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole has a molecular weight of 311.25 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 79533850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).