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

• ChemBase ID: 224608
• Molecular Formular: C19H24N6O2S
• Molecular Mass: 400.49786
• Monoisotopic Mass: 400.16814504
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1ccc(Cn2ncnc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cn1ncnc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C19H24N6O2S/c26-17(4-2-1-3-16-18-15(10-28-16)23-19(27)24-18)22-14-7-5-13(6-8-14)9-25-12-20-11-21-25/h5-8,11-12,15-16,18H,1-4,9-10H2,(H,22,26)(H2,23,24,27)/t15-,16-,18-/m0/s1
• InChIKey: DDNLDDKHXDIVBD-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-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide

Database IDs

• PubChem SID: 164280518
• PubChem CID: 31959721

CALCULATED PROPERTIES

• Acid pKa: 13.344871
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2193165
• LogD (pH = 7.4): 1.2195358
• Log P: 1.219539
• Molar Refractivity: 121.0183 cm^3
• Polarizability: 41.208424 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds