3-{[2-(pyrrolidine-1-sulfonyl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 455132
• Molecular Formular: C12H20N4O3S2
• Molecular Mass: 332.4422
• Monoisotopic Mass: 332.09768252
• SMILES: S(=O)(=O)(N1CCCC1)CCNCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C12H20N4O3S2/c17-11(15-12-14-5-9-20-12)3-4-13-6-10-21(18,19)16-7-1-2-8-16/h5,9,13H,1-4,6-8,10H2,(H,14,15,17)
• InChIKey: NOGCDQOXQSGCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(pyrrolidine-1-sulfonyl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[2-(pyrrolidine-1-sulfonyl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-{[2-(pyrrolidin-1-ylsulfonyl)ethyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7705765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0486524
• LogD (pH = 7.4): -1.327821
• Log P: -0.4019734
• Molar Refractivity: 81.9925 cm^3
• Polarizability: 32.12111 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.31
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7