N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 648421
• Molecular Formular: C16H19N5OS2
• Molecular Mass: 361.48496
• Monoisotopic Mass: 361.10310225
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C16H19N5OS2/c1-10-20-21-9-11(19-16(21)23-10)6-8-18-15(22)14-5-4-13(24-14)12-3-2-7-17-12/h4-5,9,12,17H,2-3,6-8H2,1H3,(H,18,22)
• InChIKey: ZCYUVFMOAAKRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.950015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0753272
• LogD (pH = 7.4): 0.066264085
• Log P: 2.0922701
• Molar Refractivity: 115.9479 cm^3
• Polarizability: 35.86739 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.26
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 5