2,5-dimethyl-N-[3-(4-methylbenzenesulfonamido)propyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 638322
• Molecular Formular: C16H21N3O3S2
• Molecular Mass: 367.48624
• Monoisotopic Mass: 367.10243355
• SMILES: c1(nc(sc1C)C)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C16H21N3O3S2/c1-11-5-7-14(8-6-11)24(21,22)18-10-4-9-17-16(20)15-12(2)23-13(3)19-15/h5-8,18H,4,9-10H2,1-3H3,(H,17,20)
• InChIKey: PZSPEGNZPRBMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[3-(4-methylbenzenesulfonamido)propyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-[3-(4-methylbenzenesulfonamido)propyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2,5-dimethyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.06592
• LogD (pH = 7.4): 2.0655584
• Log P: 2.0659397
• Molar Refractivity: 95.4167 cm^3
• Polarizability: 36.69728 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.54
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6