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

• ChemBase ID: 383274
• Molecular Formular: C22H23N5O3S2
• Molecular Mass: 469.57972
• Monoisotopic Mass: 469.12423162
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)C2Cc3c(sc(n3)NC(=O)CC)C(=O)C2)CC1
• Canonical SMILES: CCC(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H23N5O3S2/c1-2-18(29)25-21-23-15-11-13(12-16(28)19(15)32-21)20(30)26-7-9-27(10-8-26)22-24-14-5-3-4-6-17(14)31-22/h3-6,13H,2,7-12H2,1H3,(H,23,25,29)
• InChIKey: ZMYYRWDMIMEEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.676269
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.994183
• LogD (pH = 7.4): 2.9944146
• Log P: 2.994639
• Molar Refractivity: 122.8067 cm^3
• Polarizability: 47.307434 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -5.06
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3