2-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 587980
• Molecular Formular: C15H20N4O2S2
• Molecular Mass: 352.4749
• Monoisotopic Mass: 352.1027679
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H20N4O2S2/c16-14(21)13-10-23-15(17-13)19-4-3-18(12(8-19)1-5-20)7-11-2-6-22-9-11/h2,6,9-10,12,20H,1,3-5,7-8H2,(H2,16,21)
• InChIKey: XJAFETQGQYBWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.205538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16140985
• LogD (pH = 7.4): 1.2666237
• Log P: 1.4424825
• Molar Refractivity: 92.4711 cm^3
• Polarizability: 34.72203 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.58
• LOG S: -2.58
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 6