2-[4-({[3-(2-amino-1,3-thiazol-4-yl)propyl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase ID: 863739
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: n1c(scc1CCCNC(=O)Nc1ccc(CC(=O)NC)cc1)N
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)NC(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C16H21N5O2S/c1-18-14(22)9-11-4-6-12(7-5-11)21-16(23)19-8-2-3-13-10-24-15(17)20-13/h4-7,10H,2-3,8-9H2,1H3,(H2,17,20)(H,18,22)(H2,19,21,23)
• InChIKey: FYDOLEJNCMQRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({[3-(2-amino-1,3-thiazol-4-yl)propyl]carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC Traditional name: 2-[4-({[3-(2-amino-1,3-thiazol-4-yl)propyl]carbamoyl}amino)phenyl]-N-methylacetamide
• Synonyms: 2-{4-[({[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}carbonyl)amino]phenyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56885
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.9390257
• LogD (pH = 7.4): 1.0004579
• Log P: 1.0013043
• Molar Refractivity: 95.4478 cm^3
• Polarizability: 35.302868 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 0.21
• LOG S: -3.22
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 7