(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole-3-carboxamide

• ChemBase ID: 73201
• Molecular Formular: C20H22F2N4O2S
• Molecular Mass: 420.4760864
• Monoisotopic Mass: 420.1431534
• SMILES: c1cc(c(cc1F)C1=NN([C@@](S1)(c1ccccc1)CCCN)C(=O)N(OC)C)F
• Canonical SMILES: NCCC[C@]1(SC(=NN1C(=O)N(OC)C)c1cc(F)ccc1F)c1ccccc1
• InChI: InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1
• InChIKey: LLXISKGBWFTGEI-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole-3-carboxamide
• IUPAC Traditional name: (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
• Synonyms: ARRY-520

Database IDs

• CAS Number: 885060-09-3
• PubChem SID: 162038121
• PubChem CID: 44224257

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0670396
• LogD (pH = 7.4): 1.6906083
• Log P: 4.0819902
• Molar Refractivity: 109.6584 cm^3
• Polarizability: 41.674927 Å^3
• Polar Surface Area: 71.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: Ksp

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2737

Related research area: Solid tumours,Multiple myeloma , Acute myeloid leukaemia

REFERENCES

• Kim KH et al. J Transl Med. 2009 Jul 20;7:63.