5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 431766
• Molecular Formular: C19H19N3OS2
• Molecular Mass: 369.50366
• Monoisotopic Mass: 369.09695424
• SMILES: n1c(csc1CN1C(c2sc(C(=O)N)cc2)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3OS2/c20-19(23)17-9-8-16(25-17)15-7-4-10-22(15)11-18-21-14(12-24-18)13-5-2-1-3-6-13/h1-3,5-6,8-9,12,15H,4,7,10-11H2,(H2,20,23)
• InChIKey: AETKBOLIXIYNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.492636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2220216
• LogD (pH = 7.4): 3.609677
• Log P: 3.7656763
• Molar Refractivity: 101.4765 cm^3
• Polarizability: 40.14541 Å^3
• Polar Surface Area: 59.22 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: 3.14
• LOG S: -4.57
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 5