N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide

• ChemBase ID: 224689
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: c1(nc2c(s1)CCC2)NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1nc2c(s1)CCC2
• InChI: InChI=1S/C17H16N4O3S/c22-14(21-17-20-11-6-3-7-13(11)25-17)8-12-16(24)18-10-5-2-1-4-9(10)15(23)19-12/h1-2,4-5,12H,3,6-8H2,(H,18,24)(H,19,23)(H,20,21,22)/t12-/m1/s1
• InChIKey: UGTCKUVCUSFKJF-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide
• IUPAC Traditional name: N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

Database IDs

• PubChem SID: 164280599
• PubChem CID: 52905203

CALCULATED PROPERTIES

• Acid pKa: 10.815873
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3549354
• LogD (pH = 7.4): 2.3547812
• Log P: 2.3549395
• Molar Refractivity: 94.2208 cm^3
• Polarizability: 34.31728 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds