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

• ChemBase ID: 224426
• Molecular Formular: C15H23N5O2S2
• Molecular Mass: 369.50542
• Monoisotopic Mass: 369.129317
• SMILES: s1c(nnc1C(C)C)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C15H23N5O2S2/c1-8(2)13-19-20-15(24-13)17-11(21)6-4-3-5-10-12-9(7-23-10)16-14(22)18-12/h8-10,12H,3-7H2,1-2H3,(H2,16,18,22)(H,17,20,21)/t9-,10-,12-/m0/s1
• InChIKey: AWQKRCDJLBUDJV-NHCYSSNCSA-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-(propan-2-yl)-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-isopropyl-1,3,4-thiadiazol-2-yl)pentanamide

Database IDs

• PubChem SID: 164280336
• PubChem CID: 51052372

CALCULATED PROPERTIES

• Acid pKa: 10.444248
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5796028
• LogD (pH = 7.4): 1.579236
• Log P: 1.5796084
• Molar Refractivity: 96.7748 cm^3
• Polarizability: 36.36877 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds