7-(piperidin-4-ylmethyl)-1,2-benzothiazole

C13H16N2S — CID 84795660

IUPAC7-(piperidin-4-ylmethyl)-1,2-benzothiazole
SMILESc1cc(CC2CCNCC2)c2sncc2c1
InChIInChI=1S/C13H16N2S/c1-2-11(8-10-4-6-14-7-5-10)13-12(3-1)9-15-16-13/h1-3,9-10,14H,4-8H2
InChIKeyDXIOFJWIGIPNKQ-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.84
Rot. Bonds2

About 7-(piperidin-4-ylmethyl)-1,2-benzothiazole

7-(piperidin-4-ylmethyl)-1,2-benzothiazole (PubChem CID 84795660) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 7-(piperidin-4-ylmethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name7-(piperidin-4-ylmethyl)-1,2-benzothiazole
PubChem CID84795660
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name7-(piperidin-4-ylmethyl)-1,2-benzothiazole
SMILESc1cc(CC2CCNCC2)c2sncc2c1
InChIInChI=1S/C13H16N2S/c1-2-11(8-10-4-6-14-7-5-10)13-12(3-1)9-15-16-13/h1-3,9-10,14H,4-8H2
InChIKeyDXIOFJWIGIPNKQ-UHFFFAOYSA-N
XLogP2.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 46172843
4-[2-(piperidin-4-ylmethyl)phenyl]piperidine
CID 117399981
[2-(piperidin-4-ylmethyl)phenyl]methanamine
CID 105456757
3-(piperidin-4-ylmethyl)quinoline;dihydrochloride
CID 53407804
4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole
CID 117439002
1,2-dimethyl-4-(piperidin-4-ylmethyl)benzimidazole
CID 117360773
3-bromo-1-methyl-7-(piperidin-4-ylmethyl)indazole
CID 117493169
7-(pyrrolidin-3-ylmethyl)-1H-indole
CID 84775916
1-[2-(piperidin-4-ylmethyl)phenyl]cyclopropan-1-ol
CID 117117835
3-(2-naphthalen-1-ylethyl)pyrrolidine
CID 116925512
N-(naphthalen-1-ylmethyl)-2-piperidin-4-ylethanamine
CID 115211649
4-[[3-fluoro-2-(2-fluorophenoxy)phenyl]methyl]piperidine
CID 18669380

Frequently Asked Questions

What is the IUPAC name of 7-(piperidin-4-ylmethyl)-1,2-benzothiazole?
The IUPAC name of 7-(piperidin-4-ylmethyl)-1,2-benzothiazole (CID 84795660) is 7-(piperidin-4-ylmethyl)-1,2-benzothiazole.
What is the SMILES notation for 7-(piperidin-4-ylmethyl)-1,2-benzothiazole?
The canonical SMILES for 7-(piperidin-4-ylmethyl)-1,2-benzothiazole is c1cc(CC2CCNCC2)c2sncc2c1.
What is the InChIKey of 7-(piperidin-4-ylmethyl)-1,2-benzothiazole?
The InChIKey is DXIOFJWIGIPNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-2-11(8-10-4-6-14-7-5-10)13-12(3-1)9-15-16-13/h1-3,9-10,14H,4-8H2.
What are the key properties of 7-(piperidin-4-ylmethyl)-1,2-benzothiazole?
7-(piperidin-4-ylmethyl)-1,2-benzothiazole has a molecular weight of 232.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(piperidin-4-ylmethyl)-1,2-benzothiazole is sourced from PubChem (CID 84795660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).