5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-aminoethyl)pentanamide

• ChemBase ID: 160079
• Molecular Formular: C12H22N4O2S
• Molecular Mass: 286.39368
• Monoisotopic Mass: 286.14634696
• SMILES: [C@H]12[C@H](CS[C@H]1CCCCC(=O)NCCN)NC(=O)N2
• Canonical SMILES: NCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C12H22N4O2S/c13-5-6-14-10(17)4-2-1-3-9-11-8(7-19-9)15-12(18)16-11/h8-9,11H,1-7,13H2,(H,14,17)(H2,15,16,18)/t8-,9-,11-/m0/s1
• InChIKey: BNCJEZWKLUBUBB-QXEWZRGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-aminoethyl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-aminoethyl)pentanamide
• Synonyms: (3aS,4S,6aR)-N-(2-Aminoethyl)hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide; [3aS-(3aα,4β,6aα)]-N-(2-Aminoethyl)hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide; N-(2-Aminoethyl)biotinamide

Database IDs

• CAS Number: 111790-37-5
• PubChem SID: 162254214
• PubChem CID: 83901

CALCULATED PROPERTIES

• Acid pKa: 13.492653
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -4.0026336
• LogD (pH = 7.4): -2.808946
• Log P: -1.0608267
• Molar Refractivity: 74.7196 cm^3
• Polarizability: 29.558512 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 172-174°C

Safety Information

• Storage Condition: Refrigerator