2-({1-[(4-methylphenyl)amino]cyclopentyl}formamido)-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 419752
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(NC(=O)CNC(=O)C2(Nc3ccc(cc3)C)CCCC2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CNC(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H22N4O2S/c1-13-4-6-14(7-5-13)22-18(8-2-3-9-18)16(24)20-12-15(23)21-17-19-10-11-25-17/h4-7,10-11,22H,2-3,8-9,12H2,1H3,(H,20,24)(H,19,21,23)
• InChIKey: CDXMANMFFOYADB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(4-methylphenyl)amino]cyclopentyl}formamido)-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-({1-[(4-methylphenyl)amino]cyclopentyl}formamido)-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 1-[(4-methylphenyl)amino]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.604768
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.691546
• LogD (pH = 7.4): 2.692072
• Log P: 2.6923392
• Molar Refractivity: 99.5931 cm^3
• Polarizability: 37.051712 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.93
• LOG S: -4.32
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6