N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase ID: 696880
• Molecular Formular: C15H16N6O3S
• Molecular Mass: 360.39094
• Monoisotopic Mass: 360.1004594
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCCc2sc(nn2)N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C15H16N6O3S/c16-14-20-19-12(25-14)2-1-7-17-13(23)9-3-5-10(6-4-9)21-8-11(22)18-15(21)24/h3-6H,1-2,7-8H2,(H2,16,20)(H,17,23)(H,18,22,24)
• InChIKey: UGFWDBLMKNYDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064493
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5407072
• LogD (pH = 7.4): -0.549782
• Log P: -0.54058594
• Molar Refractivity: 92.5944 cm^3
• Polarizability: 33.702282 Å^3
• Polar Surface Area: 130.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.61
• LOG S: -2.62
• Polar Surface Area: 130.31 Å^2
• Rotatable Bonds: 6