6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 11020
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: c1(nc2c(s1)cc(C(=O)N1CCCCC1)cc2)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)C(=O)N1CCCCC1
• InChI: InChI=1S/C13H15N3OS/c14-13-15-10-5-4-9(8-11(10)18-13)12(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H2,14,15)
• InChIKey: RMXGLOPWFFSJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-amine
• Synonyms: (2-Aminobenzothiazol-6-yl)piperidin-1-yl-methanone

Database IDs

• CAS Number: 351518-88-2
• MDL Number: MFCD01056264
• PubChem SID: 160974327
• PubChem CID: 769187

CALCULATED PROPERTIES

• Acid pKa: 16.242428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0997722
• LogD (pH = 7.4): 2.1169307
• Log P: 2.1171544
• Molar Refractivity: 72.3162 cm^3
• Polarizability: 28.063416 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false