5-{2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 318497
• Molecular Formular: C16H14N6S2
• Molecular Mass: 354.45256
• Monoisotopic Mass: 354.07213648
• SMILES: c1(c(ncn1CCc1sc(nn1)N)c1ccccc1)c1nccs1
• Canonical SMILES: Nc1nnc(s1)CCn1cnc(c1c1nccs1)c1ccccc1
• InChI: InChI=1S/C16H14N6S2/c17-16-21-20-12(24-16)6-8-22-10-19-13(11-4-2-1-3-5-11)14(22)15-18-7-9-23-15/h1-5,7,9-10H,6,8H2,(H2,17,21)
• InChIKey: IJZPPSITVKHTKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{2-[4-phenyl-5-(1,3-thiazol-2-yl)imidazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.979536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3491647
• LogD (pH = 7.4): 2.3797076
• Log P: 2.380114
• Molar Refractivity: 107.0051 cm^3
• Polarizability: 37.307827 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.11
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 5