N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 745577
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: n1c(sc2c1ccc(C(=O)NCCC1N(C(=O)CC1)CCN(C)C)c2)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2ccc3c(c2)sc(n3)C)CCC1=O)C
• InChI: InChI=1S/C19H26N4O2S/c1-13-21-16-6-4-14(12-17(16)26-13)19(25)20-9-8-15-5-7-18(24)23(15)11-10-22(2)3/h4,6,12,15H,5,7-11H2,1-3H3,(H,20,25)
• InChIKey: QYCXWCIDFXFIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
• Synonyms: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9331007
• LogD (pH = 7.4): -0.17716172
• Log P: 0.921766
• Molar Refractivity: 103.2848 cm^3
• Polarizability: 40.63974 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.65
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7