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

• ChemBase ID: 317547
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5OS/c1-11-5-3-7-13-15(11)22-16(20-13)12-6-4-8-23(9-12)17(24)14-10-25-18(19-2)21-14/h3,5,7,10,12H,4,6,8-9H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: WDUDERSVELFTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2375765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.479526
• LogD (pH = 7.4): 2.8144577
• Log P: 2.8212633
• Molar Refractivity: 99.4679 cm^3
• Polarizability: 38.074993 Å^3
• Polar Surface Area: 73.91 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: 1.09
• LOG S: -2.72
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3