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

• ChemBase ID: 224792
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H22N4O2S/c23-16(20-12-5-6-13-11(9-12)7-8-19-13)4-2-1-3-15-17-14(10-25-15)21-18(24)22-17/h5-9,14-15,17,19H,1-4,10H2,(H,20,23)(H2,21,22,24)/t14-,15-,17-/m0/s1
• InChIKey: HFDWVRCBEWRPOM-ZOBUZTSGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280702
• PubChem CID: 52905319

CALCULATED PROPERTIES

• Acid pKa: 13.264926
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 1.8524876
• LogD (pH = 7.4): 1.852487
• Log P: 1.8524876
• Molar Refractivity: 99.4147 cm^3
• Polarizability: 39.089558 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds