2-(piperazin-1-yl)-4-(propan-2-yl)-1,3-benzothiazole

• ChemBase ID: 115972
• Molecular Formular: C14H19N3S
• Molecular Mass: 261.38576
• Monoisotopic Mass: 261.12996862
• SMILES: c1(nc2c(s1)cccc2C(C)C)N1CCNCC1
• Canonical SMILES: CC(c1cccc2c1nc(s2)N1CCNCC1)C
• InChI: InChI=1S/C14H19N3S/c1-10(2)11-4-3-5-12-13(11)16-14(18-12)17-8-6-15-7-9-17/h3-5,10,15H,6-9H2,1-2H3
• InChIKey: MKXQDKMKTCWIAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10008527
• PubChem SID: 162100499
• PubChem CID: 28470863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70431453
• LogD (pH = 7.4): 2.3156505
• Log P: 3.6148465
• Molar Refractivity: 75.9768 cm^3
• Polarizability: 30.370792 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.634

Product Information

• Purity: 95%