4-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 824305
• Molecular Formular: C16H19ClN4OS
• Molecular Mass: 350.86626
• Monoisotopic Mass: 350.09680993
• SMILES: c1(nc(sc1)NC)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4OS/c1-18-16-19-14(11-23-16)15(22)21-8-6-20(7-9-21)10-12-2-4-13(17)5-3-12/h2-5,11H,6-10H2,1H3,(H,18,19)
• InChIKey: CHXNTDSPUJWFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[4-(4-chlorobenzyl)-1-piperazinyl]carbonyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.207918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1662133
• LogD (pH = 7.4): 2.6375475
• Log P: 2.648547
• Molar Refractivity: 94.9008 cm^3
• Polarizability: 35.424183 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.84
• LOG S: -2.48
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4