5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-N-phenylthiophene-2-carboxamide

• ChemBase ID: 604994
• Molecular Formular: C20H21N3OS2
• Molecular Mass: 383.53024
• Monoisotopic Mass: 383.11260431
• SMILES: s1c(C2N(Cc3sc(nc3)C)CCC2)ccc1C(=O)Nc1ccccc1
• Canonical SMILES: Cc1ncc(s1)CN1CCCC1c1ccc(s1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H21N3OS2/c1-14-21-12-16(25-14)13-23-11-5-8-17(23)18-9-10-19(26-18)20(24)22-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,22,24)
• InChIKey: FHIBWWRPPQJWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-N-phenylthiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-N-phenylthiophene-2-carboxamide
• Synonyms: 5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-pyrrolidinyl}-N-phenyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.306008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2227123
• LogD (pH = 7.4): 3.8346608
• Log P: 4.156183
• Molar Refractivity: 108.0652 cm^3
• Polarizability: 40.742764 Å^3
• Polar Surface Area: 45.23 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: 3.56
• LOG S: -5.03
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5