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

• ChemBase ID: 227362
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)NCCc1nc(cs1)C
• Canonical SMILES: O=C(CC[C@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1scc(n1)C
• InChI: InChI=1S/C18H20N4O3S/c1-11-10-26-16(20-11)8-9-19-15(23)7-6-14-18(25)21-13-5-3-2-4-12(13)17(24)22-14/h2-5,10,14H,6-9H2,1H3,(H,19,23)(H,21,25)(H,22,24)/t14-/m1/s1
• InChIKey: TZQIQTRLYFWZLN-CQSZACIVSA-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-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164283272
• PubChem CID: 71754492

CALCULATED PROPERTIES

• Acid pKa: 12.03179
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.093473
• LogD (pH = 7.4): 1.0937505
• Log P: 1.0937638
• Molar Refractivity: 98.7791 cm^3
• Polarizability: 36.933933 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds