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

• ChemBase ID: 756816
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2)N
• InChI: InChI=1S/C19H23N5OS/c1-2-13-17(26-19(20)23-13)18(25)24-9-5-6-12(11-24)10-16-21-14-7-3-4-8-15(14)22-16/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H2,20,23)(H,21,22)
• InChIKey: CRWMIXZURXZAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4581528
• LogD (pH = 7.4): 2.691222
• Log P: 2.6952808
• Molar Refractivity: 102.9599 cm^3
• Polarizability: 39.913265 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -3.29
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4