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

• ChemBase ID: 224430
• Molecular Formular: C13H19N5O2S2
• Molecular Mass: 341.45226
• Monoisotopic Mass: 341.09801687
• SMILES: c1(sc(nn1)C)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C(Nc1nnc(s1)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C13H19N5O2S2/c1-7-17-18-13(22-7)15-10(19)5-3-2-4-9-11-8(6-21-9)14-12(20)16-11/h8-9,11H,2-6H2,1H3,(H2,14,16,20)(H,15,18,19)/t8-,9-,11-/m0/s1
• InChIKey: MJVMQQULFQCIEH-QXEWZRGKSA-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-methyl-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-methyl-1,3,4-thiadiazol-2-yl)pentanamide

Database IDs

• PubChem SID: 164280340
• PubChem CID: 51052375

CALCULATED PROPERTIES

• Acid pKa: 10.45513
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.33608022
• LogD (pH = 7.4): 0.3357231
• Log P: 0.33608636
• Molar Refractivity: 87.5734 cm^3
• Polarizability: 32.717457 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds