1-[bis(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-methylpiperazine hydrochloride

• ChemBase ID: 153783
• Molecular Formular: C23H26ClN3O3S
• Molecular Mass: 459.98884
• Monoisotopic Mass: 459.13834039
• SMILES: CN1CCN(CC1)C(=O)c1nc(c(s1)c1ccc(cc1)OC)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)c1sc(nc1c1ccc(cc1)OC)C(=O)N1CCN(CC1)C.Cl
• InChI: InChI=1S/C23H25N3O3S.ClH/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17;/h4-11H,12-15H2,1-3H3;1H
• InChIKey: YWMAVHIKOAOSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-methylpiperazine hydrochloride
• IUPAC Traditional name: 1-[bis(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-methylpiperazine hydrochloride
• Synonyms: 1-[(4,5-Bis(4-methoxyphenyl)-2-thiazoyl)carbonyl]-4-methylpiperazine hydrochloride; FR 122047 hydrochloride

Database IDs

• MDL Number: MFCD00925604
• PubChem SID: 24724483; 162247922
• PubChem CID: 196840

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.743244
• LogD (pH = 7.4): 3.4901657
• Log P: 3.51636
• Molar Refractivity: 118.2764 cm^3
• Polarizability: 47.90632 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methylene chloride: soluble50 mg/mL, slightly hazy, yellow
• Apperance: faint yellow powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C23H25N3O3SHCl

DETAILS

Sigma Aldrich - F7553

Biochem/physiol Actions
Selective cyclooxgenase-1 (COX-1) inhibitor.