2,3-dimethyl-N-[7-oxo-5-(4-propylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

• ChemBase ID: 420076
• Molecular Formular: C24H30N4O3S
• Molecular Mass: 454.585
• Monoisotopic Mass: 454.20386184
• SMILES: c12c(nc(NC(=O)c3c(c(ccc3)C)C)s1)CC(C(=O)N1CCN(CC1)CCC)CC2=O
• Canonical SMILES: CCCN1CCN(CC1)C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C24H30N4O3S/c1-4-8-27-9-11-28(12-10-27)23(31)17-13-19-21(20(29)14-17)32-24(25-19)26-22(30)18-7-5-6-15(2)16(18)3/h5-7,17H,4,8-14H2,1-3H3,(H,25,26,30)
• InChIKey: NTVDVYVFPSCGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-[7-oxo-5-(4-propylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• IUPAC Traditional name: 2,3-dimethyl-N-[7-oxo-5-(4-propylpiperazine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]benzamide
• Synonyms: 2,3-dimethyl-N-{7-oxo-5-[(4-propyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.167386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0172138
• LogD (pH = 7.4): 3.240894
• Log P: 3.3388543
• Molar Refractivity: 127.1628 cm^3
• Polarizability: 47.72368 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -3.82
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3