N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 403359
• Molecular Formular: C14H18N4OS2
• Molecular Mass: 322.44892
• Monoisotopic Mass: 322.09220322
• SMILES: s1c(C(=O)NCCc2nc(sc2)N)ccc1C1NCCC1
• Canonical SMILES: Nc1scc(n1)CCNC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C14H18N4OS2/c15-14-18-9(8-20-14)5-7-17-13(19)12-4-3-11(21-12)10-2-1-6-16-10/h3-4,8,10,16H,1-2,5-7H2,(H2,15,18)(H,17,19)
• InChIKey: SXJPNBCEWUPBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.949303
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5494026
• LogD (pH = 7.4): -0.3528917
• Log P: 1.6738709
• Molar Refractivity: 85.3382 cm^3
• Polarizability: 32.232315 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.68
• LOG S: -2.13
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5