4-ethyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 793742
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C)N
• InChI: InChI=1S/C19H23N5OS/c1-3-13-16(26-19(20)22-13)18(25)24-9-5-7-12(10-24)17-21-14-8-4-6-11(2)15(14)23-17/h4,6,8,12H,3,5,7,9-10H2,1-2H3,(H2,20,22)(H,21,23)
• InChIKey: ZETNAMNLKDFOMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-ethyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: 4-ethyl-5-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7543128
• LogD (pH = 7.4): 3.0912232
• Log P: 3.0980544
• Molar Refractivity: 103.349 cm^3
• Polarizability: 39.835938 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -3.51
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3