5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}pentanamide

• ChemBase ID: 224664
• Molecular Formular: C18H26N4O2S2
• Molecular Mass: 394.55464
• Monoisotopic Mass: 394.14971809
• SMILES: c1(nc2c(s1)CCCCC2)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCC(=O)Nc1nc2c(s1)CCCCC2
• InChI: InChI=1S/C18H26N4O2S2/c23-15(21-18-20-11-6-2-1-3-7-13(11)26-18)9-5-4-8-14-16-12(10-25-14)19-17(24)22-16/h12,14,16H,1-10H2,(H2,19,22,24)(H,20,21,23)/t12-,14-,16-/m0/s1
• InChIKey: AIQMZNCANSZWTQ-NOLJZWGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}pentanamide

Database IDs

• PubChem SID: 164280574
• PubChem CID: 52905185

CALCULATED PROPERTIES

• Acid pKa: 10.865758
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9999428
• LogD (pH = 7.4): 2.9998055
• Log P: 2.9999466
• Molar Refractivity: 104.6074 cm^3
• Polarizability: 40.056244 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