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

• ChemBase ID: 397395
• Molecular Formular: C13H18N6O4S2
• Molecular Mass: 386.44982
• Monoisotopic Mass: 386.08309509
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCc2sc(nn2)N)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C13H18N6O4S2/c1-23-10-4-3-8(7-9(10)19-25(2,21)22)16-13(20)15-6-5-11-17-18-12(14)24-11/h3-4,7,19H,5-6H2,1-2H3,(H2,14,18)(H2,15,16,20)
• InChIKey: CJNSHZWGOXYVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea
• IUPAC Traditional name: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea
• Synonyms: N-{5-[({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}carbonyl)amino]-2-methoxyphenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4941354
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.0223049
• LogD (pH = 7.4): -1.2367815
• Log P: -1.018423
• Molar Refractivity: 95.7847 cm^3
• Polarizability: 35.717968 Å^3
• Polar Surface Area: 148.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.05
• LOG S: -3.29
• Polar Surface Area: 148.33 Å^2
• Rotatable Bonds: 6