N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase ID: 507455
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N(C1CC1)Cc1nccs1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C15H20N4O3S/c1-2-17-6-7-18(15(22)14(17)21)10-13(20)19(11-3-4-11)9-12-16-5-8-23-12/h5,8,11H,2-4,6-7,9-10H2,1H3
• InChIKey: HOSKKRMXSAOUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• Synonyms: N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.353077
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7574533
• LogD (pH = 7.4): -0.75726223
• Log P: -0.7572598
• Molar Refractivity: 84.5088 cm^3
• Polarizability: 32.49987 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.75
• LOG S: -2.32
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 6