3-piperazin-4-ium-1-yl-1,2-benzothiazole

C11H14N3S+ — CID 7020932

IUPAC3-piperazin-4-ium-1-yl-1,2-benzothiazole
SMILESc1ccc2c(N3CC[NH2+]CC3)nsc2c1
InChIInChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2/p+1
InChIKeyKRDOFMHJLWKXIU-UHFFFAOYSA-O
MW220.32 g/mol
LogP0.68
Rot. Bonds1

About 3-piperazin-4-ium-1-yl-1,2-benzothiazole

3-piperazin-4-ium-1-yl-1,2-benzothiazole (PubChem CID 7020932) has the molecular formula C11H14N3S+ and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-piperazin-4-ium-1-yl-1,2-benzothiazole.

Molecular Properties

Compound Name3-piperazin-4-ium-1-yl-1,2-benzothiazole
PubChem CID7020932
Molecular FormulaC11H14N3S+
Molecular Weight220.32 g/mol
Exact Mass220.09
IUPAC Name3-piperazin-4-ium-1-yl-1,2-benzothiazole
SMILESc1ccc2c(N3CC[NH2+]CC3)nsc2c1
InChIInChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2/p+1
InChIKeyKRDOFMHJLWKXIU-UHFFFAOYSA-O
XLogP0.68
TPSA32.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
1-(1,2-benzothiazol-3-yl)piperidin-4-ol
CID 66570294
3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole
CID 59648088
[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]methanamine
CID 71644884
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate
CID 24784011
imidazolidin-2-one;3-piperazin-1-yl-1,2-benzothiazole
CID 68736027
(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-amine;hydrochloride
CID 71643811
[1-(1,2-benzothiazol-3-yl)azetidin-3-yl]methanol
CID 71650110
[(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol
CID 97169710
3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole
CID 10810011
formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole
CID 154913391

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-4-ium-1-yl-1,2-benzothiazole?
The IUPAC name of 3-piperazin-4-ium-1-yl-1,2-benzothiazole (CID 7020932) is 3-piperazin-4-ium-1-yl-1,2-benzothiazole.
What is the SMILES notation for 3-piperazin-4-ium-1-yl-1,2-benzothiazole?
The canonical SMILES for 3-piperazin-4-ium-1-yl-1,2-benzothiazole is c1ccc2c(N3CC[NH2+]CC3)nsc2c1.
What is the InChIKey of 3-piperazin-4-ium-1-yl-1,2-benzothiazole?
The InChIKey is KRDOFMHJLWKXIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2/p+1.
What are the key properties of 3-piperazin-4-ium-1-yl-1,2-benzothiazole?
3-piperazin-4-ium-1-yl-1,2-benzothiazole has a molecular weight of 220.32 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-4-ium-1-yl-1,2-benzothiazole is sourced from PubChem (CID 7020932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).