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

• ChemBase ID: 306520
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: c1(nc2c(s1)cccc2)N1CCCNCC1
• Canonical SMILES: C1NCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H15N3S/c1-2-5-11-10(4-1)14-12(16-11)15-8-3-6-13-7-9-15/h1-2,4-5,13H,3,6-9H2
• InChIKey: AZQILTAIMIMVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepan-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(1,4-diazepan-1-yl)-1,3-benzothiazole
• Synonyms: 2-(1,4-diazepan-1-yl)-1,3-benzothiazole

Database IDs

• CAS Number: 1185033-39-9
• MDL Number: MFCD09055177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74002606
• LogD (pH = 7.4): 0.37278128
• Log P: 2.429797
• Molar Refractivity: 66.6514 cm^3
• Polarizability: 26.763626 Å^3
• Polar Surface Area: 28.16 Å^2