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

• ChemBase ID: 646586
• Molecular Formular: C18H24N4OS2
• Molecular Mass: 376.53936
• Monoisotopic Mass: 376.13915341
• SMILES: c1(ncc(s1)CN1C(c2sc(C(=O)NC)cc2)CCC1)N1CCCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H24N4OS2/c1-19-17(23)16-7-6-15(25-16)14-5-4-10-22(14)12-13-11-20-18(24-13)21-8-2-3-9-21/h6-7,11,14H,2-5,8-10,12H2,1H3,(H,19,23)
• InChIKey: WWLMIHJQJAVFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.845415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2411438
• LogD (pH = 7.4): 2.8704402
• Log P: 3.213641
• Molar Refractivity: 103.509 cm^3
• Polarizability: 38.84761 Å^3
• Polar Surface Area: 48.47 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: 2.66
• LOG S: -4.22
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5