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

• ChemBase ID: 224466
• Molecular Formular: C16H25N5O2S2
• Molecular Mass: 383.532
• Monoisotopic Mass: 383.14496707
• SMILES: c1(sc(nn1)CC(C)C)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: CC(Cc1nnc(s1)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C
• InChI: InChI=1S/C16H25N5O2S2/c1-9(2)7-13-20-21-16(25-13)18-12(22)6-4-3-5-11-14-10(8-24-11)17-15(23)19-14/h9-11,14H,3-8H2,1-2H3,(H2,17,19,23)(H,18,21,22)/t10-,11-,14-/m0/s1
• InChIKey: ABIPSKVSWNDPKF-MJVIPROJSA-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-(2-methylpropyl)-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-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pentanamide

Database IDs

• PubChem SID: 164280376
• PubChem CID: 51052398

CALCULATED PROPERTIES

• Acid pKa: 10.446433
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7682041
• LogD (pH = 7.4): 1.7678394
• Log P: 1.7682099
• Molar Refractivity: 101.3499 cm^3
• Polarizability: 38.196705 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds