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

• ChemBase ID: 479132
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H21N5OS/c1-11-15(25-18(19-2)20-11)17(24)23-9-5-6-12(10-23)16-21-13-7-3-4-8-14(13)22-16/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: QFHYSRBBZHXAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9870336
• LogD (pH = 7.4): 2.182552
• Log P: 2.1858013
• Molar Refractivity: 99.1743 cm^3
• Polarizability: 38.07325 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