4-ethyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase ID: 380632
• Molecular Formular: C18H23N3OS2
• Molecular Mass: 361.52472
• Monoisotopic Mass: 361.12825437
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)Sc1ccccc1C)N
• InChI: InChI=1S/C18H23N3OS2/c1-3-14-16(24-18(19)20-14)17(22)21-10-8-13(9-11-21)23-15-7-5-4-6-12(15)2/h4-7,13H,3,8-11H2,1-2H3,(H2,19,20)
• InChIKey: GTDQWEQESRWIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-ethyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• Synonyms: 4-ethyl-5-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 38.572533 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.810705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4916513
• LogD (pH = 7.4): 3.4936402
• Log P: 3.4936657
• Molar Refractivity: 102.7339 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 2.81
• LOG S: -4.24