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

• ChemBase ID: 770573
• Molecular Formular: C19H20N4OS2
• Molecular Mass: 384.5183
• Monoisotopic Mass: 384.10785328
• SMILES: s1c(C2N(Cc3ccc(c4nnsc4)cc3)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C19H20N4OS2/c1-20-19(24)18-9-8-17(26-18)16-3-2-10-23(16)11-13-4-6-14(7-5-13)15-12-25-22-21-15/h4-9,12,16H,2-3,10-11H2,1H3,(H,20,24)
• InChIKey: KFGDNVRWTKEMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.845419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2626536
• LogD (pH = 7.4): 3.0357473
• Log P: 3.8461306
• Molar Refractivity: 106.1358 cm^3
• Polarizability: 41.14131 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.31
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5