2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase ID: 227805
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CCNC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H18N4O3S/c1-10-9-25-15(19-10)6-7-18-14(22)8-13-17(24)20-12-5-3-2-4-11(12)16(23)21-13/h2-5,9,13H,6-8H2,1H3,(H,18,22)(H,20,24)(H,21,23)/t13-/m1/s1
• InChIKey: AUTWUYPNBGBGJI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164283715
• PubChem CID: 71754925

CALCULATED PROPERTIES

• Acid pKa: 12.017757
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.80481213
• LogD (pH = 7.4): 0.805089
• Log P: 0.8051026
• Molar Refractivity: 94.0241 cm^3
• Polarizability: 35.104847 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds