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

• ChemBase ID: 548268
• Molecular Formular: C18H21N3O2S2
• Molecular Mass: 375.50824
• Monoisotopic Mass: 375.10751893
• SMILES: N1(C(=O)Cc2nc(sc2)C)C(c2sc(C(=O)NC3CC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NC1CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H21N3O2S2/c1-11-19-13(10-24-11)9-17(22)21-8-2-3-14(21)15-6-7-16(25-15)18(23)20-12-4-5-12/h6-7,10,12,14H,2-5,8-9H2,1H3,(H,20,23)
• InChIKey: CGUVMJJSCBIILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1929934
• LogD (pH = 7.4): 2.1943336
• Log P: 2.1943507
• Molar Refractivity: 97.9424 cm^3
• Polarizability: 37.356766 Å^3
• Polar Surface Area: 62.3 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: 2.47
• LOG S: -4.05
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5