5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide

C22H41N5O5S — CID 88980349

About 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 88980349) has the molecular formula C22H41N5O5S and a molecular weight of 487.67 g/mol. Its IUPAC name is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 88980349
• Molecular Formula: C22H41N5O5S
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.28
• IUPAC Name: 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCN1CCNCC1
• InChI: InChI=1S/C22H41N5O5S/c28-20(4-2-1-3-19-21-18(17-33-19)25-22(29)26-21)24-7-11-30-13-15-32-16-14-31-12-10-27-8-5-23-6-9-27/h18-19,21,23H,1-17H2,(H,24,28)(H2,25,26,29)
• InChIKey: RBVKGPWZVYPJAD-UHFFFAOYSA-N
• XLogP: -0.22
• TPSA: 113.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide (CID 88980349) is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide.

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

The canonical SMILES for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCN1CCNCC1.

What is the InChIKey of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is RBVKGPWZVYPJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O5S/c28-20(4-2-1-3-19-21-18(17-33-19)25-22(29)26-21)24-7-11-30-13-15-32-16-14-31-12-10-27-8-5-23-6-9-27/h18-19,21,23H,1-17H2,(H,24,28)(H2,25,26,29).

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

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 487.67 g/mol, XLogP of -0.22, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 88980349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).