3-(2-amino-1,3-thiazol-4-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide

• ChemBase ID: 553689
• Molecular Formular: C12H17N5OS2
• Molecular Mass: 311.42628
• Monoisotopic Mass: 311.08745219
• SMILES: c1(c(snn1)CNC(=O)CCc1nc(sc1)N)C(C)C
• Canonical SMILES: O=C(NCc1snnc1C(C)C)CCc1csc(n1)N
• InChI: InChI=1S/C12H17N5OS2/c1-7(2)11-9(20-17-16-11)5-14-10(18)4-3-8-6-19-12(13)15-8/h6-7H,3-5H2,1-2H3,(H2,13,15)(H,14,18)
• InChIKey: JXMJSJCETNLVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.465488
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6197511
• LogD (pH = 7.4): 1.6800423
• Log P: 1.6808715
• Molar Refractivity: 80.1314 cm^3
• Polarizability: 29.890825 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.27
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 6