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

• ChemBase ID: 748934
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: s1c(nnc1N)C(NC(=O)Nc1c(cc(C(=O)NCCC)cc1)C)C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)C)NC(=O)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C16H22N6O2S/c1-4-7-18-13(23)11-5-6-12(9(2)8-11)20-16(24)19-10(3)14-21-22-15(17)25-14/h5-6,8,10H,4,7H2,1-3H3,(H2,17,22)(H,18,23)(H2,19,20,24)
• InChIKey: BVALSLOGJOCSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.006225
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.5649261
• LogD (pH = 7.4): 1.5649277
• Log P: 1.5649288
• Molar Refractivity: 100.7217 cm^3
• Polarizability: 36.03005 Å^3
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.82
• LOG S: -3.4
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 6