N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]propanamide

• ChemBase ID: 241376
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: n1c(scc1c1ccc(NC(=O)CC)cc1)N
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C12H13N3OS/c1-2-11(16)14-9-5-3-8(4-6-9)10-7-17-12(13)15-10/h3-7H,2H2,1H3,(H2,13,15)(H,14,16)
• InChIKey: GEEFIJBVKKXOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03716082
• PubChem SID: 164297286
• PubChem CID: 896768

CALCULATED PROPERTIES

• Acid pKa: 13.863513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4431376
• LogD (pH = 7.4): 2.458485
• Log P: 2.4586844
• Molar Refractivity: 69.6942 cm^3
• Polarizability: 26.89506 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.053

Product Information

• Purity: 95%