N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 485828
• Molecular Formular: C19H25N3OS2
• Molecular Mass: 375.5513
• Monoisotopic Mass: 375.14390444
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1cnc(s1)CN1CCCC1)C
• InChI: InChI=1S/C19H25N3OS2/c1-15-5-7-16(8-6-15)24-12-11-21(2)19(23)17-13-20-18(25-17)14-22-9-3-4-10-22/h5-8,13H,3-4,9-12,14H2,1-2H3
• InChIKey: ZVEOJZCVZHGDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1126668
• LogD (pH = 7.4): 3.113297
• Log P: 3.166505
• Molar Refractivity: 107.4253 cm^3
• Polarizability: 40.886055 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.46
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7