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

• ChemBase ID: 226492
• Molecular Formular: C19H23N5O2S2
• Molecular Mass: 417.54822
• Monoisotopic Mass: 417.129317
• SMILES: c1(sc(nn1)Cc1ccccc1)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C19H23N5O2S2/c25-15(9-5-4-8-14-17-13(11-27-14)20-18(26)22-17)21-19-24-23-16(28-19)10-12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2,(H2,20,22,26)(H,21,24,25)/t13-,14-,17-/m0/s1
• InChIKey: HWHORGFOECIEKQ-ZQIUZPCESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282402
• PubChem CID: 71753657

CALCULATED PROPERTIES

• Acid pKa: 10.430694
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1704206
• LogD (pH = 7.4): 2.170042
• Log P: 2.1704261
• Molar Refractivity: 112.2953 cm^3
• Polarizability: 42.227592 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds