5-{1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl}-N-(2-hydroxyethyl)thiophene-2-carboxamide

• ChemBase ID: 464281
• Molecular Formular: C17H22N4O3S2
• Molecular Mass: 394.51158
• Monoisotopic Mass: 394.11333258
• SMILES: N1(C(c2sc(C(=O)NCCO)cc2)CCC1)C(=O)CCc1nc(sc1)N
• Canonical SMILES: OCCNC(=O)c1ccc(s1)C1CCCN1C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H22N4O3S2/c18-17-20-11(10-25-17)3-6-15(23)21-8-1-2-12(21)13-4-5-14(26-13)16(24)19-7-9-22/h4-5,10,12,22H,1-3,6-9H2,(H2,18,20)(H,19,24)
• InChIKey: WMYQSPZKNVSCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910136
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6424585
• LogD (pH = 7.4): 0.70274866
• Log P: 0.7035779
• Molar Refractivity: 101.3057 cm^3
• Polarizability: 38.141357 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.84
• LOG S: -2.67
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 7