3-(2-methylpiperidin-4-yl)-1,2-benzothiazole

C13H16N2S — CID 18365329

IUPAC3-(2-methylpiperidin-4-yl)-1,2-benzothiazole
SMILESCC1CC(c2nsc3ccccc23)CCN1
InChIInChI=1S/C13H16N2S/c1-9-8-10(6-7-14-9)13-11-4-2-3-5-12(11)16-15-13/h2-5,9-10,14H,6-8H2,1H3
InChIKeyKARJQPPQGQVIFX-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.15
Rot. Bonds1

About 3-(2-methylpiperidin-4-yl)-1,2-benzothiazole

3-(2-methylpiperidin-4-yl)-1,2-benzothiazole (PubChem CID 18365329) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-(2-methylpiperidin-4-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name3-(2-methylpiperidin-4-yl)-1,2-benzothiazole
PubChem CID18365329
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-(2-methylpiperidin-4-yl)-1,2-benzothiazole
SMILESCC1CC(c2nsc3ccccc23)CCN1
InChIInChI=1S/C13H16N2S/c1-9-8-10(6-7-14-9)13-11-4-2-3-5-12(11)16-15-13/h2-5,9-10,14H,6-8H2,1H3
InChIKeyKARJQPPQGQVIFX-UHFFFAOYSA-N
XLogP3.15
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-4-yl)-1,2-benzothiazole?
The IUPAC name of 3-(2-methylpiperidin-4-yl)-1,2-benzothiazole (CID 18365329) is 3-(2-methylpiperidin-4-yl)-1,2-benzothiazole.
What is the SMILES notation for 3-(2-methylpiperidin-4-yl)-1,2-benzothiazole?
The canonical SMILES for 3-(2-methylpiperidin-4-yl)-1,2-benzothiazole is CC1CC(c2nsc3ccccc23)CCN1.
What is the InChIKey of 3-(2-methylpiperidin-4-yl)-1,2-benzothiazole?
The InChIKey is KARJQPPQGQVIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-9-8-10(6-7-14-9)13-11-4-2-3-5-12(11)16-15-13/h2-5,9-10,14H,6-8H2,1H3.
What are the key properties of 3-(2-methylpiperidin-4-yl)-1,2-benzothiazole?
3-(2-methylpiperidin-4-yl)-1,2-benzothiazole has a molecular weight of 232.35 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-4-yl)-1,2-benzothiazole is sourced from PubChem (CID 18365329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).