benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate

• ChemBase ID: 5616
• Molecular Formular: C19H18N4O3S2
• Molecular Mass: 414.50122
• Monoisotopic Mass: 414.08203246
• SMILES: c1(sc(nn1)S)NC(=O)C[C@H](c1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(C[C@H](c1ccccc1)NC(=O)OCc1ccccc1)Nc1nnc(s1)S
• InChI: InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1
• InChIKey: AWAKNMKLVLWIIQ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate
• Synonyms: [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER

Database IDs

• PubChem SID: 160969044; 99444458
• PubChem CID: 4369082

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8031993
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.687166
• LogD (pH = 7.4): 3.0725048
• Log P: 3.7074435
• Molar Refractivity: 111.2305 cm^3
• Polarizability: 41.86028 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.56
• LOG S: -5.13
• Solubility (Water): 3.06e-03 g/l

DETAILS

DrugBank - DB07987

Drug information: experimental