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

• ChemBase ID: 224462
• Molecular Formular: C17H20N4O2S2
• Molecular Mass: 376.4963
• Monoisotopic Mass: 376.1027679
• SMILES: c1(nc2c(s1)cccc2)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)cccc2
• InChI: InChI=1S/C17H20N4O2S2/c22-14(20-17-19-10-5-1-2-6-12(10)25-17)8-4-3-7-13-15-11(9-24-13)18-16(23)21-15/h1-2,5-6,11,13,15H,3-4,7-9H2,(H2,18,21,23)(H,19,20,22)/t11-,13-,15-/m0/s1
• InChIKey: AQZKODBLWDKBDP-WHOFXGATSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280372
• PubChem CID: 40076704

CALCULATED PROPERTIES

• Acid pKa: 10.732272
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5781987
• LogD (pH = 7.4): 2.5780096
• Log P: 2.5782015
• Molar Refractivity: 98.8722 cm^3
• Polarizability: 39.212894 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