2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzothiazole

• ChemBase ID: 626721
• Molecular Formular: C19H19N5S2
• Molecular Mass: 381.51766
• Monoisotopic Mass: 381.10818763
• SMILES: c1(nc2c(s1)cccc2)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: c1scc(n1)Cn1ccnc1C1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N5S2/c1-2-6-17-16(5-1)22-19(26-17)24-8-3-4-14(10-24)18-20-7-9-23(18)11-15-12-25-13-21-15/h1-2,5-7,9,12-14H,3-4,8,10-11H2
• InChIKey: MCIILMNICAWGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-1,3-benzothiazole
• Synonyms: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 104.2638 cm^3
• Polarizability: 40.680862 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.109157
• LogD (pH = 7.4): 3.922643
• Log P: 4.024384

供应商提供(Chembridge)

• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -3.81