5-(2-piperazin-1-ylethyl)-1,3-benzothiazole

C13H17N3S — CID 82498602

IUPAC5-(2-piperazin-1-ylethyl)-1,3-benzothiazole
SMILESc1nc2cc(CCN3CCNCC3)ccc2s1
InChIInChI=1S/C13H17N3S/c1-2-13-12(15-10-17-13)9-11(1)3-6-16-7-4-14-5-8-16/h1-2,9-10,14H,3-8H2
InChIKeyWJZQMWIAJRMVKV-UHFFFAOYSA-N
MW247.37 g/mol
LogP1.74
Rot. Bonds3

About 5-(2-piperazin-1-ylethyl)-1,3-benzothiazole

5-(2-piperazin-1-ylethyl)-1,3-benzothiazole (PubChem CID 82498602) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-(2-piperazin-1-ylethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-(2-piperazin-1-ylethyl)-1,3-benzothiazole
PubChem CID82498602
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5-(2-piperazin-1-ylethyl)-1,3-benzothiazole
SMILESc1nc2cc(CCN3CCNCC3)ccc2s1
InChIInChI=1S/C13H17N3S/c1-2-13-12(15-10-17-13)9-11(1)3-6-16-7-4-14-5-8-16/h1-2,9-10,14H,3-8H2
InChIKeyWJZQMWIAJRMVKV-UHFFFAOYSA-N
XLogP1.74
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole
CID 98033974
[4-(2-piperazin-1-ylethyl)-2-pyridinyl]methanol
CID 84788091
1-methyl-6-(2-piperazin-1-ylethyl)benzimidazole
CID 117363225
3-chloro-6-(2-piperazin-1-ylethyl)-2H-indazole
CID 117416280
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazine
CID 82130408
1-[2-(4-bromo-3-methylphenyl)ethyl]piperazine
CID 82264462
2-cyclopropyl-6-(2-piperazin-1-ylethyl)-1,3-benzothiazole
CID 117464136
1-[2-(3-bromophenyl)ethyl]piperazine
CID 53407154
1-[4-(2-methyl-1-benzothiophen-5-yl)butyl]piperazine
CID 143693130
1-[2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)ethyl]piperazine
CID 117446768
1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline
CID 117391822
2-[4-(2-piperazin-1-ylethyl)phenyl]ethanol
CID 84797085

Frequently Asked Questions

What is the IUPAC name of 5-(2-piperazin-1-ylethyl)-1,3-benzothiazole?
The IUPAC name of 5-(2-piperazin-1-ylethyl)-1,3-benzothiazole (CID 82498602) is 5-(2-piperazin-1-ylethyl)-1,3-benzothiazole.
What is the SMILES notation for 5-(2-piperazin-1-ylethyl)-1,3-benzothiazole?
The canonical SMILES for 5-(2-piperazin-1-ylethyl)-1,3-benzothiazole is c1nc2cc(CCN3CCNCC3)ccc2s1.
What is the InChIKey of 5-(2-piperazin-1-ylethyl)-1,3-benzothiazole?
The InChIKey is WJZQMWIAJRMVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-13-12(15-10-17-13)9-11(1)3-6-16-7-4-14-5-8-16/h1-2,9-10,14H,3-8H2.
What are the key properties of 5-(2-piperazin-1-ylethyl)-1,3-benzothiazole?
5-(2-piperazin-1-ylethyl)-1,3-benzothiazole has a molecular weight of 247.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-piperazin-1-ylethyl)-1,3-benzothiazole is sourced from PubChem (CID 82498602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).