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

• ChemBase ID: 385732
• Molecular Formular: C18H20FN5OS
• Molecular Mass: 373.4477032
• Monoisotopic Mass: 373.13725951
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCCC1c1nc2c([nH]1)ccc(c2)F)N
• InChI: InChI=1S/C18H20FN5OS/c1-2-11-15(26-18(20)23-11)17(25)24-8-4-3-5-14(24)16-21-12-7-6-10(19)9-13(12)22-16/h6-7,9,14H,2-5,8H2,1H3,(H2,20,23)(H,21,22)
• InChIKey: DSYBGZHRWSIBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.927484
• LogD (pH = 7.4): 3.0369883
• Log P: 3.0386226
• Molar Refractivity: 98.2682 cm^3
• Polarizability: 37.766094 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: 1.66
• LOG S: -3.34
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3