N-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 425687
• Molecular Formular: C23H28N4OS
• Molecular Mass: 408.55962
• Monoisotopic Mass: 408.19838254
• SMILES: c1(nc2n(c1CNC1Cc3c(C1)cccc3)ccs2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC1Cc3c(C1)cccc3)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C23H28N4OS/c28-22(26-10-6-2-1-3-7-11-26)21-20(27-12-13-29-23(27)25-21)16-24-19-14-17-8-4-5-9-18(17)15-19/h4-5,8-9,12-13,19,24H,1-3,6-7,10-11,14-16H2
• InChIKey: PPUQIQVELIGYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: N-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3-dihydro-1H-inden-2-amine
• Synonyms: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-indanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93045515
• LogD (pH = 7.4): 2.5643995
• Log P: 3.8077369
• Molar Refractivity: 128.8291 cm^3
• Polarizability: 44.57289 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -4.95
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 4