2-[2-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase ID: 410812
• Molecular Formular: C16H21N5O2S2
• Molecular Mass: 379.50024
• Monoisotopic Mass: 379.11366694
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CSc2nc(cs2)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C16H21N5O2S2/c1-11-9-24-16(19-11)25-10-14(23)20-5-2-3-12(7-20)15-18-4-6-21(15)8-13(17)22/h4,6,9,12H,2-3,5,7-8,10H2,1H3,(H2,17,22)
• InChIKey: MRKMUCMRCUPMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)imidazol-1-yl]acetamide
• Synonyms: 2-[2-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.614775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42166683
• LogD (pH = 7.4): 0.18322879
• Log P: 0.20785594
• Molar Refractivity: 97.7791 cm^3
• Polarizability: 37.687828 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.63
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 6