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

• ChemBase ID: 224444
• Molecular Formular: C14H21N5O3S2
• Molecular Mass: 371.47824
• Monoisotopic Mass: 371.10858156
• SMILES: c1(sc(nn1)COC)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C14H21N5O3S2/c1-22-6-11-18-19-14(24-11)16-10(20)5-3-2-4-9-12-8(7-23-9)15-13(21)17-12/h8-9,12H,2-7H2,1H3,(H2,15,17,21)(H,16,19,20)/t8-,9-,12-/m0/s1
• InChIKey: GNRCEMDRVBDWCW-AUTRQRHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide

Database IDs

• PubChem SID: 164280354
• PubChem CID: 51052385

CALCULATED PROPERTIES

• Acid pKa: 10.327537
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.16195862
• LogD (pH = 7.4): 0.16147763
• Log P: 0.16196482
• Molar Refractivity: 94.0268 cm^3
• Polarizability: 35.365448 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds