N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase ID: 353338
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: s1c(nnc1CCNC(=O)C(Nc1cc(OC)ccc1)CC)N
• Canonical SMILES: CCC(C(=O)NCCc1nnc(s1)N)Nc1cccc(c1)OC
• InChI: InChI=1S/C15H21N5O2S/c1-3-12(18-10-5-4-6-11(9-10)22-2)14(21)17-8-7-13-19-20-15(16)23-13/h4-6,9,12,18H,3,7-8H2,1-2H3,(H2,16,20)(H,17,21)
• InChIKey: YQOLBZNAVCADFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090103
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9392197
• LogD (pH = 7.4): 0.9393764
• Log P: 0.9393785
• Molar Refractivity: 92.6803 cm^3
• Polarizability: 33.938282 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.83
• LOG S: -2.35
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 8