3-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 691462
• Molecular Formular: C14H14N4OS2
• Molecular Mass: 318.41716
• Monoisotopic Mass: 318.06090309
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCn1ccnc1c1sccc1C
• InChI: InChI=1S/C14H14N4OS2/c1-10-3-8-20-12(10)13-15-4-7-18(13)6-2-11(19)17-14-16-5-9-21-14/h3-5,7-9H,2,6H2,1H3,(H,16,17,19)
• InChIKey: KOUAOVAIYDTAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[2-(3-methylthiophen-2-yl)imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.765596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6131318
• LogD (pH = 7.4): 2.880788
• Log P: 2.8861322
• Molar Refractivity: 94.6852 cm^3
• Polarizability: 31.969522 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.58
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5