1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide

• ChemBase ID: 43111
• Molecular Formular: C17H20ClN3O2S
• Molecular Mass: 365.8776
• Monoisotopic Mass: 365.09647558
• SMILES: c1(nc(cs1)c1ccc(cc1)Cl)N1CCC(C(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)C1CCN(CC1)c1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O2S/c18-14-3-1-12(2-4-14)15-11-24-17(20-15)21-8-5-13(6-9-21)16(23)19-7-10-22/h1-4,11,13,22H,5-10H2,(H,19,23)
• InChIKey: YPTWJMUXOHIAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
• Synonyms: 1-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-N-(2-hydroxyethyl)-4-piperidinecarboxamide

Database IDs

• MDL Number: MFCD10758056
• PubChem SID: 162047874
• PubChem CID: 25918952

CALCULATED PROPERTIES

• Acid pKa: 15.179563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.86101
• LogD (pH = 7.4): 2.8611925
• Log P: 2.8611948
• Molar Refractivity: 96.1304 cm^3
• Polarizability: 37.893227 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%