2-(dimethyl-1,3-thiazol-5-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 673650
• Molecular Formular: C15H20N4OS2
• Molecular Mass: 336.4755
• Monoisotopic Mass: 336.10785328
• SMILES: c1(nc(cs1)CNC(=O)Cc1sc(nc1C)C)N1CCCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H20N4OS2/c1-10-13(22-11(2)17-10)7-14(20)16-8-12-9-21-15(18-12)19-5-3-4-6-19/h9H,3-8H2,1-2H3,(H,16,20)
• InChIKey: RGKFOHNTNHUHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• Synonyms: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7339648
• LogD (pH = 7.4): 1.7361951
• Log P: 1.7362238
• Molar Refractivity: 88.8509 cm^3
• Polarizability: 33.557983 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.23
• LOG S: -3.16
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5