5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole

C14H17BrN2S — CID 62216200

IUPAC5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole
SMILESBrc1ccc2sc(CCC3CCNCC3)nc2c1
InChIInChI=1S/C14H17BrN2S/c15-11-2-3-13-12(9-11)17-14(18-13)4-1-10-5-7-16-8-6-10/h2-3,9-10,16H,1,4-8H2
InChIKeyQVRSVQIJYGDEOP-UHFFFAOYSA-N
MW325.27 g/mol
LogP3.99
Rot. Bonds3

About 5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole

5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole (PubChem CID 62216200) has the molecular formula C14H17BrN2S and a molecular weight of 325.27 g/mol. Its IUPAC name is 5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole
PubChem CID62216200
Molecular FormulaC14H17BrN2S
Molecular Weight325.27 g/mol
Exact Mass324.03
IUPAC Name5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole
SMILESBrc1ccc2sc(CCC3CCNCC3)nc2c1
InChIInChI=1S/C14H17BrN2S/c15-11-2-3-13-12(9-11)17-14(18-13)4-1-10-5-7-16-8-6-10/h2-3,9-10,16H,1,4-8H2
InChIKeyQVRSVQIJYGDEOP-UHFFFAOYSA-N
XLogP3.99
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-piperidin-4-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 62215876
3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride
CID 119537619
4-[2-(5-bromo-2-methylphenyl)ethyl]piperidine
CID 116925720
N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79268424
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride
CID 119413025
3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 124700424
2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane
CID 145202085
5-methyl-2-(2-piperidin-2-ylethyl)-1,3-benzothiazole
CID 55049751
6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole
CID 79533850
5,6-dimethyl-2-(piperidin-4-ylmethyl)-1,3-benzothiazole
CID 84638397
5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole
CID 63126041
methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate
CID 57475017

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole?
The IUPAC name of 5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole (CID 62216200) is 5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole.
What is the SMILES notation for 5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole?
The canonical SMILES for 5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole is Brc1ccc2sc(CCC3CCNCC3)nc2c1.
What is the InChIKey of 5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole?
The InChIKey is QVRSVQIJYGDEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c15-11-2-3-13-12(9-11)17-14(18-13)4-1-10-5-7-16-8-6-10/h2-3,9-10,16H,1,4-8H2.
What are the key properties of 5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole?
5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole has a molecular weight of 325.27 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole is sourced from PubChem (CID 62216200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).