N-[(6S)-6-propanamido-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide

• ChemBase ID: 178290
• Molecular Formular: C13H19N3O2S
• Molecular Mass: 281.37386
• Monoisotopic Mass: 281.11979786
• SMILES: C1[C@H](CCc2c1sc(n2)NC(=O)CC)NC(=O)CC
• Canonical SMILES: CCC(=O)N[C@H]1CCc2c(C1)sc(n2)NC(=O)CC
• InChI: InChI=1S/C13H19N3O2S/c1-3-11(17)14-8-5-6-9-10(7-8)19-13(15-9)16-12(18)4-2/h8H,3-7H2,1-2H3,(H,14,17)(H,15,16,18)/t8-/m0/s1
• InChIKey: IENNBFXOKKQJGB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6S)-6-propanamido-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
• IUPAC Traditional name: N-[(6S)-6-propanamido-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
• Synonyms: (S)-4,5,6,7-Tetrahydro-N2,N6-propionyl-2,6-benzothiazolediamine

Database IDs

• CAS Number: 1346617-47-7
• PubChem SID: 164234200
• PubChem CID: 70702373

CALCULATED PROPERTIES

• Acid pKa: 10.763853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7389232
• LogD (pH = 7.4): 1.7387481
• Log P: 1.7389265
• Molar Refractivity: 74.5802 cm^3
• Polarizability: 28.26463 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Beige Solid
• Melting Point: 243-245°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T293195

Pramipexole derivative.