N-(3-cyanothiophen-2-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase ID: 583935
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(c(C#N)ccs1)NC(=O)c1ccc(CN2C(C(=O)NCC2)C)cc1
• Canonical SMILES: N#Cc1ccsc1NC(=O)c1ccc(cc1)CN1CCNC(=O)C1C
• InChI: InChI=1S/C18H18N4O2S/c1-12-16(23)20-7-8-22(12)11-13-2-4-14(5-3-13)17(24)21-18-15(10-19)6-9-25-18/h2-6,9,12H,7-8,11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: UBDJKIMUNDYRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanothiophen-2-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(3-cyanothiophen-2-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide
• Synonyms: N-(3-cyano-2-thienyl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.218408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2773181
• LogD (pH = 7.4): 2.0709774
• Log P: 2.1010175
• Molar Refractivity: 97.4499 cm^3
• Polarizability: 36.50919 Å^3
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -3.44
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 4