5-{1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 672769
• Molecular Formular: C19H19N3O2S2
• Molecular Mass: 385.50306
• Monoisotopic Mass: 385.09186886
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)CCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O2S2/c20-19(24)16-8-7-15(25-16)13-5-3-11-22(13)18(23)10-9-17-21-12-4-1-2-6-14(12)26-17/h1-2,4,6-8,13H,3,5,9-11H2,(H2,20,24)
• InChIKey: CUEJFGAZBMACOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.787704
• LogD (pH = 7.4): 2.7878065
• Log P: 2.7878075
• Molar Refractivity: 101.6545 cm^3
• Polarizability: 40.100082 Å^3
• Polar Surface Area: 76.29 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: 1.34
• LOG S: -3.16
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 5