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

• ChemBase ID: 849841
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)cccc4C)CC2)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C18H21N5OS/c1-10-4-3-5-13-14(10)22-16(21-13)12-6-8-23(9-7-12)17(24)15-11(2)20-18(19)25-15/h3-5,12H,6-9H2,1-2H3,(H2,19,20)(H,21,22)
• InChIKey: GZLNBELBRYBGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8838177
• LogD (pH = 7.4): 2.2343588
• Log P: 2.2416112
• Molar Refractivity: 98.8761 cm^3
• Polarizability: 37.996353 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.31
• LOG S: -2.91
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2