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

• ChemBase ID: 227081
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)CC(=O)Nc1nccs1
• Canonical SMILES: O=C(CN1C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)Nc1nccs1
• InChI: InChI=1S/C17H18N4O3S/c1-10(2)14-16(24)21(9-13(22)19-17-18-7-8-25-17)12-6-4-3-5-11(12)15(23)20-14/h3-8,10,14H,9H2,1-2H3,(H,20,23)(H,18,19,22)/t14-/m0/s1
• InChIKey: VUJBBBMEBUPHEF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282991
• PubChem CID: 71754218

CALCULATED PROPERTIES

• Acid pKa: 10.587047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5622505
• LogD (pH = 7.4): 1.5619863
• Log P: 1.5622551
• Molar Refractivity: 93.986 cm^3
• Polarizability: 35.18361 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds