1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C13H14ClN3OS — CID 2746593

IUPAC1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C13H14ClN3OS/c1-9(18)16-4-6-17(7-5-16)13-15-11-3-2-10(14)8-12(11)19-13/h2-3,8H,4-7H2,1H3
InChIKeyQPOAUYITWSGNTD-UHFFFAOYSA-N
MW295.79 g/mol
LogP2.62
Rot. Bonds1

About 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 2746593) has the molecular formula C13H14ClN3OS and a molecular weight of 295.79 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID2746593
Molecular FormulaC13H14ClN3OS
Molecular Weight295.79 g/mol
Exact Mass295.05
IUPAC Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C13H14ClN3OS/c1-9(18)16-4-6-17(7-5-16)13-15-11-3-2-10(14)8-12(11)19-13/h2-3,8H,4-7H2,1H3
InChIKeyQPOAUYITWSGNTD-UHFFFAOYSA-N
XLogP2.62
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 2746593) is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is QPOAUYITWSGNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-9(18)16-4-6-17(7-5-16)13-15-11-3-2-10(14)8-12(11)19-13/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 295.79 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2746593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).