(5S)-5-[3-(methylsulfanyl)propyl]-3-[2-(pyridin-4-yl)-2,3-dihydro-1,3-benzoxazol-6-yl]imidazolidine-2,4-dione

• ChemBase ID: 214117
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: N1(C(=O)N[C@H](C1=O)CCCSC)c1cc2OC(Nc2cc1)c1ccncc1
• Canonical SMILES: CSCCC[C@@H]1NC(=O)N(C1=O)c1ccc2c(c1)OC(N2)c1ccncc1
• InChI: InChI=1S/C19H20N4O3S/c1-27-10-2-3-15-18(24)23(19(25)22-15)13-4-5-14-16(11-13)26-17(21-14)12-6-8-20-9-7-12/h4-9,11,15,17,21H,2-3,10H2,1H3,(H,22,25)/t15-,17?/m0/s1
• InChIKey: VXGFERCTVPQXGZ-MYJWUSKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-[3-(methylsulfanyl)propyl]-3-[2-(pyridin-4-yl)-2,3-dihydro-1,3-benzoxazol-6-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-5-[3-(methylsulfanyl)propyl]-3-[2-(pyridin-4-yl)-2,3-dihydro-1,3-benzoxazol-6-yl]imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164270027
• PubChem CID: 16405279

CALCULATED PROPERTIES

• Acid pKa: 10.421049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0490537
• LogD (pH = 7.4): 2.1434445
• Log P: 2.14523
• Molar Refractivity: 103.8289 cm^3
• Polarizability: 39.59003 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds