N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propanamide

• ChemBase ID: 543749
• Molecular Formular: C16H24N6O2S
• Molecular Mass: 364.46576
• Monoisotopic Mass: 364.16814504
• SMILES: c1(sc(nn1)CC)NC(=O)C(N1CCC(CC1)(Cn1cncc1)O)C
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(N1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C16H24N6O2S/c1-3-13-19-20-15(25-13)18-14(23)12(2)22-7-4-16(24,5-8-22)10-21-9-6-17-11-21/h6,9,11-12,24H,3-5,7-8,10H2,1-2H3,(H,18,20,23)
• InChIKey: OTPSFEIZUUXBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propanamide
• IUPAC Traditional name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]propanamide
• Synonyms: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.274836
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1265736
• LogD (pH = 7.4): 0.015126434
• Log P: 0.1028708
• Molar Refractivity: 98.2704 cm^3
• Polarizability: 36.45572 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.04
• LOG S: -3.2
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6