5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C45H68ClN9O10S2 — CID 129262389

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 129262389) has the molecular formula C45H68ClN9O10S2 and a molecular weight of 994.68 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 129262389
• Molecular Formula: C45H68ClN9O10S2
• Molecular Weight: 994.68 g/mol
• Exact Mass: 993.42
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CN(N=C2CCCC2)c2nc(-c3ccc(Cl)cc3)cs2)nn1
• InChI: InChI=1S/C45H68ClN9O10S2/c46-36-11-9-35(10-12-36)39-33-67-45(49-39)55(52-37-5-1-2-6-37)32-38-31-54(53-51-38)14-16-59-18-20-61-22-24-63-26-28-65-30-29-64-27-25-62-23-21-60-19-17-58-15-13-47-42(56)8-4-3-7-41-43-40(34-66-41)48-44(57)50-43/h9-12,31,33,40-41,43H,1-8,13-30,32,34H2,(H,47,56)(H2,48,50,57)/t40-,41-,43-/m0/s1
• InChIKey: XYMGSPVLRJSQML-HMWSTLFVSA-N
• XLogP: 4.97
• TPSA: 203.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.68
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 129262389) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CN(N=C2CCCC2)c2nc(-c3ccc(Cl)cc3)cs2)nn1.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is XYMGSPVLRJSQML-HMWSTLFVSA-N. The full InChI is InChI=1S/C45H68ClN9O10S2/c46-36-11-9-35(10-12-36)39-33-67-45(49-39)55(52-37-5-1-2-6-37)32-38-31-54(53-51-38)14-16-59-18-20-61-22-24-63-26-28-65-30-29-64-27-25-62-23-21-60-19-17-58-15-13-47-42(56)8-4-3-7-41-43-40(34-66-41)48-44(57)50-43/h9-12,31,33,40-41,43H,1-8,13-30,32,34H2,(H,47,56)(H2,48,50,57)/t40-,41-,43-/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 994.68 g/mol, XLogP of 4.97, 37 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(cyclopentylideneamino)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 129262389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).