3-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)-N-cyclopropyl-4-methoxybenzamide

• ChemBase ID: 349434
• Molecular Formular: C16H20N6O3S
• Molecular Mass: 376.4334
• Monoisotopic Mass: 376.13175953
• SMILES: s1c(nnc1N)C(NC(=O)Nc1cc(C(=O)NC2CC2)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(c1nnc(s1)N)C)C(=O)NC1CC1
• InChI: InChI=1S/C16H20N6O3S/c1-8(14-21-22-15(17)26-14)18-16(24)20-11-7-9(3-6-12(11)25-2)13(23)19-10-4-5-10/h3,6-8,10H,4-5H2,1-2H3,(H2,17,22)(H,19,23)(H2,18,20,24)
• InChIKey: KQSRBPYOMNWOFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.77059
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.4800676
• LogD (pH = 7.4): 0.48005268
• Log P: 0.4800703
• Molar Refractivity: 100.0823 cm^3
• Polarizability: 36.11689 Å^3
• Polar Surface Area: 131.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.73
• LOG S: -2.57
• Polar Surface Area: 131.26 Å^2
• Rotatable Bonds: 6