5-amino-1-cyclohexyl-4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one

• ChemBase ID: 123546
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: C1(=C(N(CC1=O)C1CCCCC1)N)c1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)C1=C(N)N(CC1=O)C1CCCCC1
• InChI: InChI=1S/C14H19N3OS/c1-9-8-19-14(16-9)12-11(18)7-17(13(12)15)10-5-3-2-4-6-10/h8,10H,2-7,15H2,1H3
• InChIKey: BUMMNBRQKAOLHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-cyclohexyl-4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 5-amino-1-cyclohexyl-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-one
• Synonyms: 5-amino-1-cyclohexyl-4-(4-methylthiazol-2-yl)-1H-pyrrol-3(2H)-one

Database IDs

• PubChem SID: 162217899
• PubChem CID: 17600964

CALCULATED PROPERTIES

• Acid pKa: 4.8148713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6367569
• LogD (pH = 7.4): 0.00741374
• Log P: 2.285512
• Molar Refractivity: 85.6673 cm^3
• Polarizability: 29.015055 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true