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

• ChemBase ID: 517585
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: n1c(scc1CCCNC(=O)Nc1c(c(C(=O)NC)ccc1)C)N
• Canonical SMILES: CNC(=O)c1cccc(c1C)NC(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C16H21N5O2S/c1-10-12(14(22)18-2)6-3-7-13(10)21-16(23)19-8-4-5-11-9-24-15(17)20-11/h3,6-7,9H,4-5,8H2,1-2H3,(H2,17,20)(H,18,22)(H2,19,21,23)
• InChIKey: IXSXWKDQYPCWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.425597
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.4722815
• LogD (pH = 7.4): 1.5337138
• Log P: 1.5345602
• Molar Refractivity: 96.4376 cm^3
• Polarizability: 35.022312 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.35
• LOG S: -2.89
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 6