N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide hydrate hydrochloride

• ChemBase ID: 153786
• Molecular Formular: C29H34ClN5O4
• Molecular Mass: 552.06436
• Monoisotopic Mass: 551.22993227
• SMILES: Cc1cc(ccc1c1ccc(cc1)C(=O)Nc1ccc(c(c1)N1CCN(CC1)C)OC)c1nc(on1)C.O.Cl
• Canonical SMILES: COc1ccc(cc1N1CCN(CC1)C)NC(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C.O.Cl
• InChI: InChI=1S/C29H31N5O3.ClH.H2O/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34;;/h5-12,17-18H,13-16H2,1-4H3,(H,31,35);1H;1H2
• InChIKey: KSXUSAQPMSACQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide hydrate hydrochloride
• IUPAC Traditional name: N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide hydrate hydrochloride
• Synonyms: N-[4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl]-2′-methyl-4′-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1′-biphenyl-4-carboxamide hydrochloride hydrate; GR 127935 hydrochloride hydrate

Database IDs

• CAS Number: 148642-42-6(anhydrous)
• MDL Number: MFCD11045922
• PubChem SID: 162247925; 24278688
• PubChem CID: 16219423

CALCULATED PROPERTIES

• Acid pKa: 12.615254
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4790127
• LogD (pH = 7.4): 5.0902023
• Log P: 5.4071445
• Molar Refractivity: 159.1787 cm^3
• Polarizability: 56.47055 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble14 mg/mL
• Apperance: white solid

Safety Information

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

Pharmacology Properties

• Gene Information: human ... HTR1B(3351), HTR1D(3352)

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C29H31N5O3 · HCl · xH2O

DETAILS

Sigma Aldrich - G5793

Biochem/physiol Actions
Potent, selective and orally active 5-HT1B/1D serotonin receptor antagonist.
Caution
Desiccate
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline