N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl](3,3,3-2H3)propanamide

• ChemBase ID: 160445
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: C1[C@H](CCc2c1sc(n2)N)NC(=O)CC
• Canonical SMILES: CCC(=O)N[C@H]1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C10H15N3OS/c1-2-9(14)12-6-3-4-7-8(5-6)15-10(11)13-7/h6H,2-5H2,1H3,(H2,11,13)(H,12,14)/t6-/m0/s1
• InChIKey: VVPFOYOFGUBZRY-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl](3,3,3-^2H₃)propanamide
• IUPAC Traditional name: N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl](3,3,3-^2H₃)propanamide
• Synonyms: N-(2-Amino-4,5,6,7-tetrahydro-benzothiazol-6-yl)propionamide-d3; (-)-2-Amino-6-propionamido-d3-tetrahydrobenzothiazole

Database IDs

• PubChem SID: 162254580
• PubChem CID: 46780352

CALCULATED PROPERTIES

• Acid pKa: 15.180358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93410337
• LogD (pH = 7.4): 0.97125816
• Log P: 0.9717544
• Molar Refractivity: 59.7907 cm^3
• Polarizability: 22.648132 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 187-188°C