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

• ChemBase ID: 227738
• Molecular Formular: C20H27N5O2S
• Molecular Mass: 401.52568
• Monoisotopic Mass: 401.18854613
• SMILES: n1c([nH]c2c1cc(NC(=O)CCCC[C@H]1[C@H]3NC(=O)N[C@H]3CS1)cc2)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C(C)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C20H27N5O2S/c1-11(2)19-22-13-8-7-12(9-14(13)23-19)21-17(26)6-4-3-5-16-18-15(10-28-16)24-20(27)25-18/h7-9,11,15-16,18H,3-6,10H2,1-2H3,(H,21,26)(H,22,23)(H2,24,25,27)/t15-,16-,18-/m0/s1
• InChIKey: GZFUKQONLJHXCW-BQFCYCMXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283648
• PubChem CID: 71754857

CALCULATED PROPERTIES

• Acid pKa: 12.405006
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.7817147
• LogD (pH = 7.4): 2.3869834
• Log P: 2.4065707
• Molar Refractivity: 110.8808 cm^3
• Polarizability: 43.650497 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds