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

• ChemBase ID: 224473
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C19H25N3O2S/c23-17(20-14-9-12-5-1-2-6-13(12)10-14)8-4-3-7-16-18-15(11-25-16)21-19(24)22-18/h1-2,5-6,14-16,18H,3-4,7-11H2,(H,20,23)(H2,21,22,24)/t15-,16-,18-/m0/s1
• InChIKey: DMDQVSZFMMAFKL-BQFCYCMXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280383
• PubChem CID: 51052403

CALCULATED PROPERTIES

• Acid pKa: 13.431887
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.8489459
• LogD (pH = 7.4): 1.8489466
• Log P: 1.848947
• Molar Refractivity: 99.1172 cm^3
• Polarizability: 38.700253 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds