5-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)-2-chloro-N-(propan-2-yl)benzamide

• ChemBase ID: 788883
• Molecular Formular: C15H19ClN6O2S
• Molecular Mass: 382.86836
• Monoisotopic Mass: 382.09787256
• SMILES: s1c(nnc1N)C(NC(=O)Nc1cc(C(=O)NC(C)C)c(cc1)Cl)C
• Canonical SMILES: CC(NC(=O)c1cc(ccc1Cl)NC(=O)NC(c1nnc(s1)N)C)C
• InChI: InChI=1S/C15H19ClN6O2S/c1-7(2)18-12(23)10-6-9(4-5-11(10)16)20-15(24)19-8(3)13-21-22-14(17)25-13/h4-8H,1-3H3,(H2,17,22)(H,18,23)(H2,19,20,24)
• InChIKey: GYKLETNKKFQUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)-2-chloro-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 5-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)-2-chloro-N-isopropylbenzamide
• Synonyms: 5-[({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}carbonyl)amino]-2-chloro-N-isopropylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.962862
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.5496024
• LogD (pH = 7.4): 1.5496036
• Log P: 1.5496047
• Molar Refractivity: 100.3801 cm^3
• Polarizability: 36.224823 Å^3
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.62
• LOG S: -3.38
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 5