N-(2-methyl-1,3-benzothiazol-6-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 578442
• Molecular Formular: C17H17N3OS2
• Molecular Mass: 343.46638
• Monoisotopic Mass: 343.08130418
• SMILES: s1c(C(=O)Nc2cc3sc(nc3cc2)C)ccc1C1NCCC1
• Canonical SMILES: Cc1sc2c(n1)ccc(c2)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C17H17N3OS2/c1-10-19-13-5-4-11(9-16(13)22-10)20-17(21)15-7-6-14(23-15)12-3-2-8-18-12/h4-7,9,12,18H,2-3,8H2,1H3,(H,20,21)
• InChIKey: KTKUUUOQAZLWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1,3-benzothiazol-6-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-methyl-1,3-benzothiazol-6-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-(2-methyl-1,3-benzothiazol-6-yl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.349556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24312866
• LogD (pH = 7.4): 1.4304658
• Log P: 3.2822037
• Molar Refractivity: 94.2361 cm^3
• Polarizability: 36.81698 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.26
• LOG S: -4.49
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3