2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase ID: 416595
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(cs1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1scc(n1)C
• InChI: InChI=1S/C20H24N4O2S/c1-13-12-27-19(23-13)11-22-18(25)10-17-20(26)21-6-7-24(17)16-8-14-4-2-3-5-15(14)9-16/h2-5,12,16-17H,6-11H2,1H3,(H,21,26)(H,22,25)
• InChIKey: VLBNOECANQFTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• Synonyms: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.420256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.61672497
• LogD (pH = 7.4): 0.7917393
• Log P: 0.95763946
• Molar Refractivity: 104.1577 cm^3
• Polarizability: 40.220673 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -2.63
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5