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

• ChemBase ID: 224458
• Molecular Formular: C16H22N4O2S2
• Molecular Mass: 366.50148
• Monoisotopic Mass: 366.11841796
• SMILES: c1(nc2c(s1)CCC2)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C1N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1sc2c(n1)CCC2
• InChI: InChI=1S/C16H22N4O2S2/c21-13(19-16-18-9-4-3-6-11(9)24-16)7-2-1-5-12-14-10(8-23-12)17-15(22)20-14/h10,12,14H,1-8H2,(H2,17,20,22)(H,18,19,21)/t10-,12-,14-/m0/s1
• InChIKey: HRSZTWCKLCABTG-JKOKRWQUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280368
• PubChem CID: 51052394

CALCULATED PROPERTIES

• Acid pKa: 10.865467
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1108055
• LogD (pH = 7.4): 2.110668
• Log P: 2.1108093
• Molar Refractivity: 95.4054 cm^3
• Polarizability: 36.39533 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds