N-[3-(2,5-dioxopyrrolidin-1-yl)oxypropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C17H26N4O5S — CID 146250411

About N-[3-(2,5-dioxopyrrolidin-1-yl)oxypropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[3-(2,5-dioxopyrrolidin-1-yl)oxypropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 146250411) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[3-(2,5-dioxopyrrolidin-1-yl)oxypropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[3-(2,5-dioxopyrrolidin-1-yl)oxypropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 146250411
• Molecular Formula: C17H26N4O5S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.16
• IUPAC Name: N-[3-(2,5-dioxopyrrolidin-1-yl)oxypropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCCON1C(=O)CCC1=O
• InChI: InChI=1S/C17H26N4O5S/c22-13(18-8-3-9-26-21-14(23)6-7-15(21)24)5-2-1-4-12-16-11(10-27-12)19-17(25)20-16/h11-12,16H,1-10H2,(H,18,22)(H2,19,20,25)
• InChIKey: OOVXBBJQLCTMEW-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dioxopyrrolidin-1-yl)oxypropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[3-(2,5-dioxopyrrolidin-1-yl)oxypropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 146250411) is N-[3-(2,5-dioxopyrrolidin-1-yl)oxypropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

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

The canonical SMILES for N-[3-(2,5-dioxopyrrolidin-1-yl)oxypropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NCCCON1C(=O)CCC1=O.

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

The InChIKey is OOVXBBJQLCTMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c22-13(18-8-3-9-26-21-14(23)6-7-15(21)24)5-2-1-4-12-16-11(10-27-12)19-17(25)20-16/h11-12,16H,1-10H2,(H,18,22)(H2,19,20,25).

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

N-[3-(2,5-dioxopyrrolidin-1-yl)oxypropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 398.49 g/mol, XLogP of 0.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,5-dioxopyrrolidin-1-yl)oxypropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 146250411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).