N-{3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]propyl}acetamide

• ChemBase ID: 249272
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: n1c(scc1c1ccc(cc1)CCCNC(=O)C)N
• Canonical SMILES: CC(=O)NCCCc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C14H17N3OS/c1-10(18)16-8-2-3-11-4-6-12(7-5-11)13-9-19-14(15)17-13/h4-7,9H,2-3,8H2,1H3,(H2,15,17)(H,16,18)
• InChIKey: YOUJDBHDDBOOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]propyl}acetamide
• IUPAC Traditional name: N-{3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]propyl}acetamide
• Synonyms: N-{3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]propyl}acetamide

Database IDs

• MDL Number: MFCD06655661
• PubChem SID: 164305182
• PubChem CID: 4962231

CALCULATED PROPERTIES

• Acid pKa: 15.764606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1827955
• LogD (pH = 7.4): 2.1980846
• Log P: 2.1982832
• Molar Refractivity: 77.4775 cm^3
• Polarizability: 30.590973 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.583

Product Information

• Purity: 95%