N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

• ChemBase ID: 154561
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: c1ccc(cc1)c1nc(sn1)N1CCN(CC1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1snc(n1)c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C19H19N5OS/c25-18(20-16-9-5-2-6-10-16)23-11-13-24(14-12-23)19-21-17(22-26-19)15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,25)
• InChIKey: BHBOSTKQCZEAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• Synonyms: JNJ-1661010; JNJ 1661010

Database IDs

• CAS Number: 681136-29-8
• MDL Number: MFCD00209157
• PubChem SID: 162248699
• PubChem CID: 2809273

CALCULATED PROPERTIES

• Acid pKa: 13.408957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5779634
• LogD (pH = 7.4): 4.5780635
• Log P: 4.5780654
• Molar Refractivity: 115.8458 cm^3
• Polarizability: 39.051086 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥28 mg/mL
• Apperance: solid

Safety Information

• German water hazard class: 1
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: FAAH

Product Information

• Purity: ≥98% (HPLC)
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C19H19N5OS

DETAILS

Sigma Aldrich - J3205

Biochem/physiol Actions
JNJ-1661010 is a potent and selective fatty acid amide hydrolase (FAAH) inhibitor with >100-fold preferentially selective for FAAH-1 over FAAH-2. FAAH in an integral membrane enzyme within the amidase-signature family. It catalyzes the hydrolysis of several endogenous biologically active lipids and involves in a variety of physiological and pathological processes, including synaptic regulation, regulation of sleep and feeding, locomotor activity, pain and inflammation.