4-methyl-3-piperidin-4-yl-1,2-benzothiazole

C13H16N2S — CID 18365321

IUPAC4-methyl-3-piperidin-4-yl-1,2-benzothiazole
SMILESCc1cccc2snc(C3CCNCC3)c12
InChIInChI=1S/C13H16N2S/c1-9-3-2-4-11-12(9)13(15-16-11)10-5-7-14-8-6-10/h2-4,10,14H,5-8H2,1H3
InChIKeyBIBUCNWJYAUAOD-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.07
Rot. Bonds1

About 4-methyl-3-piperidin-4-yl-1,2-benzothiazole

4-methyl-3-piperidin-4-yl-1,2-benzothiazole (PubChem CID 18365321) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 4-methyl-3-piperidin-4-yl-1,2-benzothiazole.

Molecular Properties

Compound Name4-methyl-3-piperidin-4-yl-1,2-benzothiazole
PubChem CID18365321
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name4-methyl-3-piperidin-4-yl-1,2-benzothiazole
SMILESCc1cccc2snc(C3CCNCC3)c12
InChIInChI=1S/C13H16N2S/c1-9-3-2-4-11-12(9)13(15-16-11)10-5-7-14-8-6-10/h2-4,10,14H,5-8H2,1H3
InChIKeyBIBUCNWJYAUAOD-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-piperidin-4-yl-1,2-benzothiazole?
The IUPAC name of 4-methyl-3-piperidin-4-yl-1,2-benzothiazole (CID 18365321) is 4-methyl-3-piperidin-4-yl-1,2-benzothiazole.
What is the SMILES notation for 4-methyl-3-piperidin-4-yl-1,2-benzothiazole?
The canonical SMILES for 4-methyl-3-piperidin-4-yl-1,2-benzothiazole is Cc1cccc2snc(C3CCNCC3)c12.
What is the InChIKey of 4-methyl-3-piperidin-4-yl-1,2-benzothiazole?
The InChIKey is BIBUCNWJYAUAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-9-3-2-4-11-12(9)13(15-16-11)10-5-7-14-8-6-10/h2-4,10,14H,5-8H2,1H3.
What are the key properties of 4-methyl-3-piperidin-4-yl-1,2-benzothiazole?
4-methyl-3-piperidin-4-yl-1,2-benzothiazole has a molecular weight of 232.35 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-piperidin-4-yl-1,2-benzothiazole is sourced from PubChem (CID 18365321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).