N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 449650
• Molecular Formular: C20H30N4O3S
• Molecular Mass: 406.5422
• Monoisotopic Mass: 406.20386184
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(cs2)CC)C1)CCCN1C(=O)CCC1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C20H30N4O3S/c1-2-16-14-28-17(22-16)8-9-21-20(27)15-6-7-19(26)24(13-15)12-4-11-23-10-3-5-18(23)25/h14-15H,2-13H2,1H3,(H,21,27)
• InChIKey: LEQWVIKYZWBPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2677145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.058371898
• LogD (pH = 7.4): -0.05812957
• Log P: -0.058126476
• Molar Refractivity: 107.6772 cm^3
• Polarizability: 41.56147 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -2.54
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8