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

• ChemBase ID: 224810
• Molecular Formular: C16H23N5O3S2
• Molecular Mass: 397.51552
• Monoisotopic Mass: 397.12423162
• SMILES: s1c(nnc1NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1)C1OCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCCO1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H23N5O3S2/c22-12(18-16-21-20-14(26-16)10-4-3-7-24-10)6-2-1-5-11-13-9(8-25-11)17-15(23)19-13/h9-11,13H,1-8H2,(H2,17,19,23)(H,18,21,22)/t9-,10?,11-,13-/m0/s1
• InChIKey: UABBICPGJPZJMU-KIHYYIAASA-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-(oxolan-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-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide

Database IDs

• PubChem SID: 164280720
• PubChem CID: 52994394

CALCULATED PROPERTIES

• Acid pKa: 10.326577
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7797124
• LogD (pH = 7.4): 0.7792303
• Log P: 0.7797186
• Molar Refractivity: 101.3131 cm^3
• Polarizability: 38.304882 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds