2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine

C13H18N4S — CID 66801585

IUPAC2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
SMILESNCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C13H18N4S/c14-5-6-16-7-9-17(10-8-16)13-11-3-1-2-4-12(11)18-15-13/h1-4H,5-10,14H2
InChIKeyOUQWEASCLQYFGL-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.38
Rot. Bonds3

About 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine

2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine (PubChem CID 66801585) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
PubChem CID66801585
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
SMILESNCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C13H18N4S/c14-5-6-16-7-9-17(10-8-16)13-11-3-1-2-4-12(11)18-15-13/h1-4H,5-10,14H2
InChIKeyOUQWEASCLQYFGL-UHFFFAOYSA-N
XLogP1.38
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine?
The IUPAC name of 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine (CID 66801585) is 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine is NCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine?
The InChIKey is OUQWEASCLQYFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c14-5-6-16-7-9-17(10-8-16)13-11-3-1-2-4-12(11)18-15-13/h1-4H,5-10,14H2.
What are the key properties of 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine?
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine has a molecular weight of 262.38 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 66801585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).