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

• ChemBase ID: 224787
• Molecular Formular: C15H14N4O3S
• Molecular Mass: 330.36166
• Monoisotopic Mass: 330.07866133
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ncc(s1)C
• Canonical SMILES: Cc1cnc(s1)NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C15H14N4O3S/c1-8-7-16-15(23-8)19-12(20)6-11-14(22)17-10-5-3-2-4-9(10)13(21)18-11/h2-5,7,11H,6H2,1H3,(H,17,22)(H,18,21)(H,16,19,20)/t11-/m1/s1
• InChIKey: HZIIQCMNWAVSIH-LLVKDONJSA-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-(5-methyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide

Database IDs

• PubChem SID: 164280697
• PubChem CID: 52905317

CALCULATED PROPERTIES

• Acid pKa: 10.8254385
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9867532
• LogD (pH = 7.4): 1.9866045
• Log P: 1.9867594
• Molar Refractivity: 86.8816 cm^3
• Polarizability: 31.454916 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds