5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole

C13H17N3S — CID 62309454

IUPAC5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
SMILESCc1ccc2sc(CN3CCNCC3)nc2c1
InChIInChI=1S/C13H17N3S/c1-10-2-3-12-11(8-10)15-13(17-12)9-16-6-4-14-5-7-16/h2-3,8,14H,4-7,9H2,1H3
InChIKeyQXGCNLHQXYHGPP-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.01
Rot. Bonds2

About 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole

5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole (PubChem CID 62309454) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
PubChem CID62309454
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
SMILESCc1ccc2sc(CN3CCNCC3)nc2c1
InChIInChI=1S/C13H17N3S/c1-10-2-3-12-11(8-10)15-13(17-12)9-16-6-4-14-5-7-16/h2-3,8,14H,4-7,9H2,1H3
InChIKeyQXGCNLHQXYHGPP-UHFFFAOYSA-N
XLogP2.01
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole (CID 62309454) is 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole is Cc1ccc2sc(CN3CCNCC3)nc2c1.
What is the InChIKey of 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole?
The InChIKey is QXGCNLHQXYHGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-2-3-12-11(8-10)15-13(17-12)9-16-6-4-14-5-7-16/h2-3,8,14H,4-7,9H2,1H3.
What are the key properties of 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole?
5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole has a molecular weight of 247.37 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 62309454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).