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

• ChemBase ID: 224590
• Molecular Formular: C20H25N5O2S2
• Molecular Mass: 431.5748
• Monoisotopic Mass: 431.14496707
• SMILES: c1(sc(nn1)CCc1ccccc1)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C(Nc1nnc(s1)CCc1ccccc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C20H25N5O2S2/c26-16(9-5-4-8-15-18-14(12-28-15)21-19(27)23-18)22-20-25-24-17(29-20)11-10-13-6-2-1-3-7-13/h1-3,6-7,14-15,18H,4-5,8-12H2,(H2,21,23,27)(H,22,25,26)/t14-,15-,18-/m0/s1
• InChIKey: BGHGFEDFFONNAD-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-(2-phenylethyl)-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-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pentanamide

Database IDs

• PubChem SID: 164280500
• PubChem CID: 52905119

CALCULATED PROPERTIES

• Acid pKa: 10.446884
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.614989
• LogD (pH = 7.4): 2.6146247
• Log P: 2.6149948
• Molar Refractivity: 116.8963 cm^3
• Polarizability: 43.98772 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds