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

• ChemBase ID: 226950
• Molecular Formular: C21H28N4O3S
• Molecular Mass: 416.53702
• Monoisotopic Mass: 416.18821178
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1c2ccn(c2ccc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C21H28N4O3S/c1-28-12-11-25-10-9-14-15(5-4-6-17(14)25)22-19(26)8-3-2-7-18-20-16(13-29-18)23-21(27)24-20/h4-6,9-10,16,18,20H,2-3,7-8,11-13H2,1H3,(H,22,26)(H2,23,24,27)/t16-,18-,20-/m0/s1
• InChIKey: GGVCXHXLSIOGJS-QRFRQXIXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282860
• PubChem CID: 71754094

CALCULATED PROPERTIES

• Acid pKa: 13.040466
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0291882
• LogD (pH = 7.4): 2.0291872
• Log P: 2.0291882
• Molar Refractivity: 115.3549 cm^3
• Polarizability: 45.230682 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds