2-(2,3-dimethylbenzamido)-N-[(1-methylpiperidin-2-yl)methyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 632661
• 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)NCC1N(C)CCCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1C)C)NCC1CCCCN1C
• InChI: InChI=1S/C24H30N4O3S/c1-14-7-6-9-18(15(14)2)23(31)27-24-26-19-11-16(12-20(29)21(19)32-24)22(30)25-13-17-8-4-5-10-28(17)3/h6-7,9,16-17H,4-5,8,10-13H2,1-3H3,(H,25,30)(H,26,27,31)
• InChIKey: OHSNAGUNWNDFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylbenzamido)-N-[(1-methylpiperidin-2-yl)methyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-(2,3-dimethylbenzamido)-N-[(1-methylpiperidin-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-[(2,3-dimethylbenzoyl)amino]-N-[(1-methyl-2-piperidinyl)methyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179872
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2197479
• LogD (pH = 7.4): 2.8980243
• Log P: 3.317506
• Molar Refractivity: 126.7747 cm^3
• Polarizability: 47.72368 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.3
• LOG S: -4.19
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5