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

• ChemBase ID: 225906
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)Nc1ncc(s1)C
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)Nc1ncc(s1)C
• InChI: InChI=1S/C16H16N4O3S/c1-9-7-17-16(24-9)19-13(21)8-20-12-6-4-3-5-11(12)14(22)18-10(2)15(20)23/h3-7,10H,8H2,1-2H3,(H,18,22)(H,17,19,21)/t10-/m0/s1
• InChIKey: LRIBFPBEYXPPPI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281816
• PubChem CID: 71691916

CALCULATED PROPERTIES

• Acid pKa: 10.671327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3206139
• LogD (pH = 7.4): 1.3203992
• Log P: 1.3206207
• Molar Refractivity: 90.0467 cm^3
• Polarizability: 33.27952 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds