5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride

C13H19Cl2N3S — CID 127264088

IUPAC5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride
SMILESCC(c1ccc2scnc2c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H17N3S.2ClH/c1-10(16-6-4-14-5-7-16)11-2-3-13-12(8-11)15-9-17-13;;/h2-3,8-10,14H,4-7H2,1H3;2*1H
InChIKeyJOFYFLNRLWDDKF-UHFFFAOYSA-N
MW320.29 g/mol
LogP3.11
Rot. Bonds2

About 5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride

5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride (PubChem CID 127264088) has the molecular formula C13H19Cl2N3S and a molecular weight of 320.29 g/mol. Its IUPAC name is 5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride.

Molecular Properties

Compound Name5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride
PubChem CID127264088
Molecular FormulaC13H19Cl2N3S
Molecular Weight320.29 g/mol
Exact Mass319.07
IUPAC Name5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride
SMILESCC(c1ccc2scnc2c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H17N3S.2ClH/c1-10(16-6-4-14-5-7-16)11-2-3-13-12(8-11)15-9-17-13;;/h2-3,8-10,14H,4-7H2,1H3;2*1H
InChIKeyJOFYFLNRLWDDKF-UHFFFAOYSA-N
XLogP3.11
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole
CID 154685730
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146415287
7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
CID 146412484
5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole
CID 154685591
5-[(1R)-1-(2-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethyl]-1,3-benzothiazole
CID 146412703
1'-[1-(1,3-benzothiazol-5-yl)ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 146415370
5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412633
[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane
CID 146412779
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
CID 146414682
ethane;5-propan-2-yl-1,3-benzothiazole
CID 144711218
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane
CID 161239383
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415044

Frequently Asked Questions

What is the IUPAC name of 5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride?
The IUPAC name of 5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride (CID 127264088) is 5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride.
What is the SMILES notation for 5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride?
The canonical SMILES for 5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride is CC(c1ccc2scnc2c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride?
The InChIKey is JOFYFLNRLWDDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S.2ClH/c1-10(16-6-4-14-5-7-16)11-2-3-13-12(8-11)15-9-17-13;;/h2-3,8-10,14H,4-7H2,1H3;2*1H.
What are the key properties of 5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride?
5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride has a molecular weight of 320.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride is sourced from PubChem (CID 127264088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).