N-(dimethyl-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: 226237
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)Nc1nc(c(s1)C)C
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)Nc1sc(c(n1)C)C
• InChI: InChI=1S/C17H18N4O3S/c1-9-11(3)25-17(19-9)20-14(22)8-21-13-7-5-4-6-12(13)15(23)18-10(2)16(21)24/h4-7,10H,8H2,1-3H3,(H,18,23)(H,19,20,22)/t10-/m0/s1
• InChIKey: XTZZXYUYFIRWOR-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-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-(dimethyl-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: 164282147
• PubChem CID: 71692200

CALCULATED PROPERTIES

• Acid pKa: 10.671101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4519851
• LogD (pH = 7.4): 1.4517692
• Log P: 1.4519908
• Molar Refractivity: 94.6382 cm^3
• Polarizability: 35.027054 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