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

• ChemBase ID: 224464
• Molecular Formular: C20H29N3O4S
• Molecular Mass: 407.52696
• Monoisotopic Mass: 407.18787742
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3)ccc1OC
• InChI: InChI=1S/C20H29N3O4S/c1-26-15-8-7-13(11-16(15)27-2)9-10-21-18(24)6-4-3-5-17-19-14(12-28-17)22-20(25)23-19/h7-8,11,14,17,19H,3-6,9-10,12H2,1-2H3,(H,21,24)(H2,22,23,25)/t14-,17-,19-/m0/s1
• InChIKey: GTNYVIGXAXIFDC-FNHZYXHNSA-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-(3,4-dimethoxyphenyl)ethyl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide

Database IDs

• PubChem SID: 164280374
• PubChem CID: 34368371

CALCULATED PROPERTIES

• Acid pKa: 13.490857
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.433948
• LogD (pH = 7.4): 1.4339485
• Log P: 1.4339489
• Molar Refractivity: 109.0638 cm^3
• Polarizability: 42.65306 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds