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

• ChemBase ID: 224448
• Molecular Formular: C18H27N5O2S2
• Molecular Mass: 409.56928
• Monoisotopic Mass: 409.16061713
• SMILES: s1c(nnc1C1CCCCC1)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCCCC1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H27N5O2S2/c24-14(20-18-23-22-16(27-18)11-6-2-1-3-7-11)9-5-4-8-13-15-12(10-26-13)19-17(25)21-15/h11-13,15H,1-10H2,(H2,19,21,25)(H,20,23,24)/t12-,13-,15-/m0/s1
• InChIKey: ZEYQGMVYJXEGAI-YDHLFZDLSA-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-cyclohexyl-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-cyclohexyl-1,3,4-thiadiazol-2-yl)pentanamide

Database IDs

• PubChem SID: 164280358
• PubChem CID: 51052388

CALCULATED PROPERTIES

• Acid pKa: 10.440675
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4495828
• LogD (pH = 7.4): 2.449213
• Log P: 2.4495885
• Molar Refractivity: 108.7756 cm^3
• Polarizability: 41.142574 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