1-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 521930
• Molecular Formular: C16H20N6OS2
• Molecular Mass: 376.4996
• Monoisotopic Mass: 376.11400129
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(Cc2sc(nn2)OC)CCC1
• Canonical SMILES: COc1nnc(s1)CN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C16H20N6OS2/c1-23-16-20-19-14(25-16)9-21-5-2-3-12(7-21)15-17-4-6-22(15)8-13-10-24-11-18-13/h4,6,10-12H,2-3,5,7-9H2,1H3
• InChIKey: CZAINNOOEOGAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.28138745
• LogD (pH = 7.4): 1.2563651
• Log P: 1.4080521
• Molar Refractivity: 98.4286 cm^3
• Polarizability: 37.164295 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.41
• LOG S: -2.14
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 6