N,N-dimethyl-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine

• ChemBase ID: 848880
• Molecular Formular: C19H25N3OS2
• Molecular Mass: 375.5513
• Monoisotopic Mass: 375.14390444
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2ccc(SC)cc2)CCC1)N(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H25N3OS2/c1-21(2)19-20-11-17(25-19)13-22-10-4-5-15(12-22)18(23)14-6-8-16(24-3)9-7-14/h6-9,11,15H,4-5,10,12-13H2,1-3H3
• InChIKey: XTRJGTHKUZCPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• Synonyms: (1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)[4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.495092
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9941902
• LogD (pH = 7.4): 3.6785605
• Log P: 4.109643
• Molar Refractivity: 108.299 cm^3
• Polarizability: 41.13431 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.9
• LOG S: -4.1
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4