2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 862800
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n1c(sc2c1ccc(C(=O)NCCCN1CC(=O)NCC1)c2)C
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C16H20N4O2S/c1-11-19-13-4-3-12(9-14(13)23-11)16(22)18-5-2-7-20-8-6-17-15(21)10-20/h3-4,9H,2,5-8,10H2,1H3,(H,17,21)(H,18,22)
• InChIKey: RONCQYVLLKVYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.777415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70301425
• LogD (pH = 7.4): 0.083336584
• Log P: 0.112648934
• Molar Refractivity: 89.2635 cm^3
• Polarizability: 35.12271 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.44
• LOG S: -2.56
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5