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

• ChemBase ID: 224553
• Molecular Formular: C20H17N5O3S
• Molecular Mass: 407.44568
• Monoisotopic Mass: 407.10521043
• SMILES: c1(sc(nn1)Cc1ccccc1)NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1nnc(s1)Cc1ccccc1
• InChI: InChI=1S/C20H17N5O3S/c26-16(23-20-25-24-17(29-20)10-12-6-2-1-3-7-12)11-15-19(28)21-14-9-5-4-8-13(14)18(27)22-15/h1-9,15H,10-11H2,(H,21,28)(H,22,27)(H,23,25,26)/t15-/m1/s1
• InChIKey: LFLVQEOWDXQCTR-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280463
• PubChem CID: 52905082

CALCULATED PROPERTIES

• Acid pKa: 10.401696
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4145505
• LogD (pH = 7.4): 2.4141455
• Log P: 2.4145565
• Molar Refractivity: 111.1107 cm^3
• Polarizability: 40.14254 Å^3
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds