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

C13H15BrN2S — CID 84645389

IUPAC4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole
SMILESBrc1cccc2sc(CC3CCCCN3)nc12
InChIInChI=1S/C13H15BrN2S/c14-10-5-3-6-11-13(10)16-12(17-11)8-9-4-1-2-7-15-9/h3,5-6,9,15H,1-2,4,7-8H2
InChIKeyOEDRDRKCZBHBST-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.74
Rot. Bonds2

About 4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole

4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole (PubChem CID 84645389) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole
PubChem CID84645389
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole
SMILESBrc1cccc2sc(CC3CCCCN3)nc12
InChIInChI=1S/C13H15BrN2S/c14-10-5-3-6-11-13(10)16-12(17-11)8-9-4-1-2-7-15-9/h3,5-6,9,15H,1-2,4,7-8H2
InChIKeyOEDRDRKCZBHBST-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole
CID 84640324
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
4-(2-bromophenyl)-5-methyl-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 116829049
4-bromo-2-(piperidin-2-ylmethyl)-1,3-thiazole
CID 83693596
2-[(2-bromo-6-chlorophenyl)methyl]piperidine
CID 117466290
2-[(5-bromothiophen-2-yl)methyl]piperidine
CID 63086364
2-(piperidin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 115041792
5-cyclopropyl-2-(piperidin-2-ylmethyl)-1,3-thiazole
CID 115033672
4-bromo-5-ethyl-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 83694099
3-bromo-7-(piperidin-2-ylmethyl)-2H-indazole
CID 117474538
2-(4-fluoro-1,3-benzothiazol-2-yl)-1-[(2S)-piperidin-2-yl]ethanone;hydrochloride
CID 162211445
6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 79511727

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole (CID 84645389) is 4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole is Brc1cccc2sc(CC3CCCCN3)nc12.
What is the InChIKey of 4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole?
The InChIKey is OEDRDRKCZBHBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c14-10-5-3-6-11-13(10)16-12(17-11)8-9-4-1-2-7-15-9/h3,5-6,9,15H,1-2,4,7-8H2.
What are the key properties of 4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole?
4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole has a molecular weight of 311.25 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 84645389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).