6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide

C25H44N6O5S — CID 155148460

About 6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide

6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide (PubChem CID 155148460) has the molecular formula C25H44N6O5S and a molecular weight of 540.73 g/mol. Its IUPAC name is 6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide.

Molecular Properties

• Compound Name: 6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide
• PubChem CID: 155148460
• Molecular Formula: C25H44N6O5S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.31
• IUPAC Name: 6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide
• SMILES: CCC(C)c1cn(CCOCCOCCOCCNC(=O)CCCCCC2SC[C@@H]3NC(=O)N[C@H]23)nn1
• InChI: InChI=1S/C25H44N6O5S/c1-3-19(2)20-17-31(30-29-20)10-12-35-14-16-36-15-13-34-11-9-26-23(32)8-6-4-5-7-22-24-21(18-37-22)27-25(33)28-24/h17,19,21-22,24H,3-16,18H2,1-2H3,(H,26,32)(H2,27,28,33)/t19?,21-,22?,24-/m0/s1
• InChIKey: UNMAWSZFLXIGHT-DOHOZAFYSA-N
• XLogP: 2.07
• TPSA: 128.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

The IUPAC name of 6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide (CID 155148460) is 6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide.

What is the SMILES notation for 6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

The canonical SMILES for 6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide is CCC(C)c1cn(CCOCCOCCOCCNC(=O)CCCCCC2SC[C@@H]3NC(=O)N[C@H]23)nn1.

What is the InChIKey of 6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

The InChIKey is UNMAWSZFLXIGHT-DOHOZAFYSA-N. The full InChI is InChI=1S/C25H44N6O5S/c1-3-19(2)20-17-31(30-29-20)10-12-35-14-16-36-15-13-34-11-9-26-23(32)8-6-4-5-7-22-24-21(18-37-22)27-25(33)28-24/h17,19,21-22,24H,3-16,18H2,1-2H3,(H,26,32)(H2,27,28,33)/t19?,21-,22?,24-/m0/s1.

What are the key properties of 6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide has a molecular weight of 540.73 g/mol, XLogP of 2.07, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide is sourced from PubChem (CID 155148460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).