5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide

C20H38N4O5S — CID 118886431

About 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide

5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide (PubChem CID 118886431) has the molecular formula C20H38N4O5S and a molecular weight of 446.61 g/mol. Its IUPAC name is 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide
• PubChem CID: 118886431
• Molecular Formula: C20H38N4O5S
• Molecular Weight: 446.61 g/mol
• Exact Mass: 446.26
• IUPAC Name: 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide
• SMILES: NCCCOCCOCCOCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12
• InChI: InChI=1S/C20H38N4O5S/c21-7-3-9-27-11-13-29-14-12-28-10-4-8-22-18(25)6-2-1-5-17-19-16(15-30-17)23-20(26)24-19/h16-17,19H,1-15,21H2,(H,22,25)(H2,23,24,26)/t16-,17?,19-/m0/s1
• InChIKey: XNGTVIOREZIKAE-VBIIVCKISA-N
• XLogP: 0.62
• TPSA: 123.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.61
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide?

The IUPAC name of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide (CID 118886431) is 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide.

What is the SMILES notation for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide?

The canonical SMILES for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide is NCCCOCCOCCOCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12.

What is the InChIKey of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide?

The InChIKey is XNGTVIOREZIKAE-VBIIVCKISA-N. The full InChI is InChI=1S/C20H38N4O5S/c21-7-3-9-27-11-13-29-14-12-28-10-4-8-22-18(25)6-2-1-5-17-19-16(15-30-17)23-20(26)24-19/h16-17,19H,1-15,21H2,(H,22,25)(H2,23,24,26)/t16-,17?,19-/m0/s1.

What are the key properties of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide?

5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide has a molecular weight of 446.61 g/mol, XLogP of 0.62, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide is sourced from PubChem (CID 118886431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).