N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 656511
• Molecular Formular: C15H16N4OS3
• Molecular Mass: 364.50874
• Monoisotopic Mass: 364.04862415
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C15H16N4OS3/c1-10-11(18-9-17-10)7-21-6-4-16-14(20)12-8-23-15(19-12)13-3-2-5-22-13/h2-3,5,8-9H,4,6-7H2,1H3,(H,16,20)(H,17,18)
• InChIKey: CXGJNKZEOHWIRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3054062
• LogD (pH = 7.4): 2.0347908
• Log P: 2.0841818
• Molar Refractivity: 106.2265 cm^3
• Polarizability: 36.702496 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.73
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7