2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole

C21H22N2S — CID 6070523

IUPAC2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole
SMILESC(=C/c1nc2ccccc2s1)\c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C21H22N2S/c1-4-14-23(15-5-1)16-18-10-8-17(9-11-18)12-13-21-22-19-6-2-3-7-20(19)24-21/h2-3,6-13H,1,4-5,14-16H2/b13-12+
InChIKeyLCXNNLPYYGLLOE-OUKQBFOZSA-N
MW334.49 g/mol
LogP5.45
Rot. Bonds4

About 2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole

2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole (PubChem CID 6070523) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole
PubChem CID6070523
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole
SMILESC(=C/c1nc2ccccc2s1)\c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C21H22N2S/c1-4-14-23(15-5-1)16-18-10-8-17(9-11-18)12-13-21-22-19-6-2-3-7-20(19)24-21/h2-3,6-13H,1,4-5,14-16H2/b13-12+
InChIKeyLCXNNLPYYGLLOE-OUKQBFOZSA-N
XLogP5.45
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 5702697
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
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CID 5378081
Fostedil
CID 53421
Thioflavin T
CID 16953
2-Benzothiazolyl diethyldithiocarbamate
CID 7229
2-(4-Aminophenyl)benzothiazole
CID 234475
2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
N,N-dicyclohexyl-2-benzothiazolesulfenamide
CID 21080
3,3'-Diethylthiatricarbocyanine iodide
CID 5702699
4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline
CID 384525
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole (CID 6070523) is 2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole is C(=C/c1nc2ccccc2s1)\c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole?
The InChIKey is LCXNNLPYYGLLOE-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H22N2S/c1-4-14-23(15-5-1)16-18-10-8-17(9-11-18)12-13-21-22-19-6-2-3-7-20(19)24-21/h2-3,6-13H,1,4-5,14-16H2/b13-12+.
What are the key properties of 2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole?
2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole has a molecular weight of 334.49 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 6070523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).