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

• ChemBase ID: 224459
• Molecular Formular: C15H22N4O2S2
• Molecular Mass: 354.49078
• Monoisotopic Mass: 354.11841796
• SMILES: c1(nc(c(s1)C)C)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C1N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1sc(c(n1)C)C
• InChI: InChI=1S/C15H22N4O2S2/c1-8-9(2)23-15(16-8)18-12(20)6-4-3-5-11-13-10(7-22-11)17-14(21)19-13/h10-11,13H,3-7H2,1-2H3,(H,16,18,20)(H2,17,19,21)/t10-,11-,13-/m0/s1
• InChIKey: DHMCMWCXCFAHOU-GVXVVHGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(dimethyl-1,3-thiazol-2-yl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(dimethyl-1,3-thiazol-2-yl)pentanamide

Database IDs

• PubChem SID: 164280369
• PubChem CID: 51052395

CALCULATED PROPERTIES

• Acid pKa: 10.875541
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8739946
• LogD (pH = 7.4): 1.8738613
• Log P: 1.8739994
• Molar Refractivity: 92.6577 cm^3
• Polarizability: 35.279083 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds