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

C13H17ClN4S — CID 82167648

IUPAC2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine
SMILESNCCN1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C13H17ClN4S/c14-10-2-1-3-11-12(10)16-13(19-11)18-8-6-17(5-4-15)7-9-18/h1-3H,4-9,15H2
InChIKeyUZHZUDSLEMMMBF-UHFFFAOYSA-N
MW296.83 g/mol
LogP2.03
Rot. Bonds3

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

2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine (PubChem CID 82167648) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine
PubChem CID82167648
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine
SMILESNCCN1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C13H17ClN4S/c14-10-2-1-3-11-12(10)16-13(19-11)18-8-6-17(5-4-15)7-9-18/h1-3H,4-9,15H2
InChIKeyUZHZUDSLEMMMBF-UHFFFAOYSA-N
XLogP2.03
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896857
3-chloro-N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896845
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 43982501
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
CID 43981199
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44896851
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 7539539
4-chloro-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937776
4-chloro-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 16937994
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethoxybenzamide
CID 44896855
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60869878
2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
CID 11725902

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine?
The IUPAC name of 2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine (CID 82167648) is 2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine is NCCN1CCN(c2nc3c(Cl)cccc3s2)CC1.
What is the InChIKey of 2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine?
The InChIKey is UZHZUDSLEMMMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c14-10-2-1-3-11-12(10)16-13(19-11)18-8-6-17(5-4-15)7-9-18/h1-3H,4-9,15H2.
What are the key properties of 2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine?
2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine has a molecular weight of 296.83 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 82167648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).