2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 681780
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: c1(nc(cs1)C(=O)N)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H21N5O2S/c1-22-8-7-19-6-4-17-14(19)11-3-2-5-20(9-11)15-18-12(10-23-15)13(16)21/h4,6,10-11H,2-3,5,7-9H2,1H3,(H2,16,21)
• InChIKey: YJTNDUBMWDVVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.216984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34403238
• LogD (pH = 7.4): 1.1594025
• Log P: 1.267728
• Molar Refractivity: 88.8526 cm^3
• Polarizability: 33.11987 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.97
• LOG S: -2.13
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 6