N-{5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}furan-2-carboxamide

• ChemBase ID: 490352
• Molecular Formular: C24H24N4O5S
• Molecular Mass: 480.53616
• Monoisotopic Mass: 480.14674089
• SMILES: c12c(nc(s1)NC(=O)c1occc1)CC(C(=O)N1CCN(c3ccc(cc3)OC)CC1)CC2=O
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccco1
• InChI: InChI=1S/C24H24N4O5S/c1-32-17-6-4-16(5-7-17)27-8-10-28(11-9-27)23(31)15-13-18-21(19(29)14-15)34-24(25-18)26-22(30)20-3-2-12-33-20/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,26,30)
• InChIKey: AZYJWWBKMSHXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}furan-2-carboxamide
• IUPAC Traditional name: N-{5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl}furan-2-carboxamide
• Synonyms: N-(5-{[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.589952
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2131226
• LogD (pH = 7.4): 2.2235522
• Log P: 2.2263768
• Molar Refractivity: 127.1604 cm^3
• Polarizability: 47.352413 Å^3
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.49
• LOG S: -4.24
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 4