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

• ChemBase ID: 224649
• Molecular Formular: C20H25N5O3S2
• Molecular Mass: 447.5742
• Monoisotopic Mass: 447.13988169
• SMILES: c1(sc(nn1)Cc1ccc(cc1)OC)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: COc1ccc(cc1)Cc1nnc(s1)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C20H25N5O3S2/c1-28-13-8-6-12(7-9-13)10-17-24-25-20(30-17)22-16(26)5-3-2-4-15-18-14(11-29-15)21-19(27)23-18/h6-9,14-15,18H,2-5,10-11H2,1H3,(H2,21,23,27)(H,22,25,26)/t14-,15-,18-/m0/s1
• InChIKey: ICMOJEHIFSRVKX-MPGHIAIKSA-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}pentanamide

Database IDs

• PubChem SID: 164280559
• PubChem CID: 52905175

CALCULATED PROPERTIES

• Acid pKa: 10.430781
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0127494
• LogD (pH = 7.4): 2.0123708
• Log P: 2.012755
• Molar Refractivity: 118.7585 cm^3
• Polarizability: 44.770126 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds