(4Z)-4-(1-benzothiophen-3-ylmethylidene)-2-(piperidin-1-yl)-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 71143
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: C1(=N/C(=C\c2c3c(sc2)cccc3)/C(=O)N1)N1CCCCC1
• Canonical SMILES: O=C1NC(=N/C/1=C\c1csc2c1cccc2)N1CCCCC1
• InChI: InChI=1S/C17H17N3OS/c21-16-14(18-17(19-16)20-8-4-1-5-9-20)10-12-11-22-15-7-3-2-6-13(12)15/h2-3,6-7,10-11H,1,4-5,8-9H2,(H,18,19,21)/b14-10-
• InChIKey: NVIBYCTZDOIYEX-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-(1-benzothiophen-3-ylmethylidene)-2-(piperidin-1-yl)-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5Z)-5-(1-benzothiophen-3-ylmethylidene)-2-(piperidin-1-yl)-3H-imidazol-4-one
• Synonyms: 5-Benzo[b]thiophen-3-ylmethylene-2-piperidin-1-yl-3,5-dihydro-imidazol-4-one

Database IDs

• PubChem SID: 162103539
• PubChem CID: 71299843

CALCULATED PROPERTIES

• Acid pKa: 10.95902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0128865
• LogD (pH = 7.4): 3.0131958
• Log P: 3.0133073
• Molar Refractivity: 89.4581 cm^3
• Polarizability: 34.510826 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false