1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine

• ChemBase ID: 607791
• Molecular Formular: C25H31N5OS
• Molecular Mass: 449.61154
• Monoisotopic Mass: 449.22493164
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)C/C=C/c1ccccc1)ccs2)N1CCCCC1
• InChI: InChI=1S/C25H31N5OS/c31-24(29-12-5-2-6-13-29)23-22(30-18-19-32-25(30)26-23)20-28-16-14-27(15-17-28)11-7-10-21-8-3-1-4-9-21/h1,3-4,7-10,18-19H,2,5-6,11-17,20H2/b10-7+
• InChIKey: VMZQTAMFTLZWGI-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• Synonyms: 5-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5090791
• LogD (pH = 7.4): 3.0864727
• Log P: 3.3703659
• Molar Refractivity: 143.5557 cm^3
• Polarizability: 49.770775 Å^3
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.52
• LOG S: -3.19
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 6