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

• ChemBase ID: 226032
• Molecular Formular: C21H20N4O3S
• Molecular Mass: 408.4735
• Monoisotopic Mass: 408.12561152
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)CC(=O)Nc1nc2c(s1)cccc2
• Canonical SMILES: O=C(CN1C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H20N4O3S/c1-12(2)18-20(28)25(15-9-5-3-7-13(15)19(27)24-18)11-17(26)23-21-22-14-8-4-6-10-16(14)29-21/h3-10,12,18H,11H2,1-2H3,(H,24,27)(H,22,23,26)/t18-/m0/s1
• InChIKey: IKABAIJDSJWAGM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281942
• PubChem CID: 71692017

CALCULATED PROPERTIES

• Acid pKa: 10.543389
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.043684
• LogD (pH = 7.4): 3.0433912
• Log P: 3.0436883
• Molar Refractivity: 109.8483 cm^3
• Polarizability: 42.627846 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds