7-[(2-methylpropanoyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)heptanamide

• ChemBase ID: 154019
• Molecular Formular: C20H26N2O2S2
• Molecular Mass: 390.56264
• Monoisotopic Mass: 390.14357008
• SMILES: CC(C)C(=O)SCCCCCCC(=O)Nc1nc(cs1)c1ccccc1
• Canonical SMILES: CC(C(=O)SCCCCCCC(=O)Nc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H26N2O2S2/c1-15(2)19(24)25-13-9-4-3-8-12-18(23)22-20-21-17(14-26-20)16-10-6-5-7-11-16/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: MDYDGUOQFUQOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-methylpropanoyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)heptanamide
• IUPAC Traditional name: 7-[(2-methylpropanoyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)heptanamide
• Synonyms: Cpd 51; S-[6-(4-Phenyl-2-thiazolylcarbamoyl)hexyl] thioisobutyrate; PTACH

Database IDs

• CAS Number: 848354-66-5
• MDL Number: MFCD08705329
• PubChem SID: 162248158; 24724582
• PubChem CID: 11395181

CALCULATED PROPERTIES

• Acid pKa: 10.7627125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.964703
• LogD (pH = 7.4): 5.9645267
• Log P: 5.9647055
• Molar Refractivity: 110.0243 cm^3
• Polarizability: 43.690933 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble26 mg/mL
• Apperance: solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H413
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H26N2O2S2

DETAILS

Sigma Aldrich - P5874

Biochem/physiol Actions
HDAC inhibitor; more potent than the majority of HDAC inhibitors except for SAHA (gold standard).