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

• ChemBase ID: 225444
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1ncc(s1)C
• Canonical SMILES: O=C(Nc1ncc(s1)C)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C16H16N4O3S/c1-9-8-17-16(24-9)20-13(21)7-6-12-15(23)18-11-5-3-2-4-10(11)14(22)19-12/h2-5,8,12H,6-7H2,1H3,(H,18,23)(H,19,22)(H,17,20,21)/t12-/m1/s1
• InChIKey: CQRKTVMRXCURCR-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281354
• PubChem CID: 56763645

CALCULATED PROPERTIES

• Acid pKa: 10.847425
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2754145
• LogD (pH = 7.4): 2.2752733
• Log P: 2.2754207
• Molar Refractivity: 91.6366 cm^3
• Polarizability: 33.2806 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds