N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 860254
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCCc2nc(sc2)N)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H21N5O2S/c1-11-4-5-12(9-14(11)22-8-7-20-17(22)24)15(23)19-6-2-3-13-10-25-16(18)21-13/h4-5,9-10H,2-3,6-8H2,1H3,(H2,18,21)(H,19,23)(H,20,24)
• InChIKey: YQARBKYNNOKLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822586
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1648226
• LogD (pH = 7.4): 1.2262553
• Log P: 1.2271013
• Molar Refractivity: 97.5845 cm^3
• Polarizability: 36.13656 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.48
• LOG S: -2.23
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6