4-[1-(4-methylbenzenesulfonyl)piperidin-4-yl]-1,3-thiazol-2-amine

• ChemBase ID: 240801
• Molecular Formular: C15H19N3O2S2
• Molecular Mass: 337.46026
• Monoisotopic Mass: 337.09186886
• SMILES: S(=O)(=O)(N1CCC(c2nc(sc2)N)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)c1csc(n1)N
• InChI: InChI=1S/C15H19N3O2S2/c1-11-2-4-13(5-3-11)22(19,20)18-8-6-12(7-9-18)14-10-21-15(16)17-14/h2-5,10,12H,6-9H2,1H3,(H2,16,17)
• InChIKey: FICDNCYJQRRSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-methylbenzenesulfonyl)piperidin-4-yl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[1-(4-methylbenzenesulfonyl)piperidin-4-yl]-1,3-thiazol-2-amine
• Synonyms: 4-[1-(4-methylbenzenesulfonyl)piperidin-4-yl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD09042545
• PubChem SID: 164296711
• PubChem CID: 16768936

CALCULATED PROPERTIES

• Acid pKa: 16.721924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4016442
• LogD (pH = 7.4): 2.454519
• Log P: 2.4552393
• Molar Refractivity: 88.8203 cm^3
• Polarizability: 34.378757 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.524

Product Information

• Purity: 95%