N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide

C17H29IN4O5S — CID 101269288

About N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide

N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide (PubChem CID 101269288) has the molecular formula C17H29IN4O5S and a molecular weight of 528.41 g/mol. Its IUPAC name is N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide
• PubChem CID: 101269288
• Molecular Formula: C17H29IN4O5S
• Molecular Weight: 528.41 g/mol
• Exact Mass: 528.09
• IUPAC Name: N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide
• SMILES: O=C(CCI)NCCCOCCNC(=O)CCOCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C17H29IN4O5S/c18-4-2-14(23)19-5-1-7-26-9-6-20-15(24)3-8-27-10-13-16-12(11-28-13)21-17(25)22-16/h12-13,16H,1-11H2,(H,19,23)(H,20,24)(H2,21,22,25)
• InChIKey: JEJUGAKJKYCLLK-UHFFFAOYSA-N
• XLogP: 0.02
• TPSA: 117.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.41
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide?

The IUPAC name of N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide (CID 101269288) is N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide.

What is the SMILES notation for N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide?

The canonical SMILES for N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide is O=C(CCI)NCCCOCCNC(=O)CCOCC1SCC2NC(=O)NC21.

What is the InChIKey of N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide?

The InChIKey is JEJUGAKJKYCLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29IN4O5S/c18-4-2-14(23)19-5-1-7-26-9-6-20-15(24)3-8-27-10-13-16-12(11-28-13)21-17(25)22-16/h12-13,16H,1-11H2,(H,19,23)(H,20,24)(H2,21,22,25).

What are the key properties of N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide?

N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide has a molecular weight of 528.41 g/mol, XLogP of 0.02, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(3-iodopropanoylamino)propoxy]ethyl]-3-[(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)methoxy]propanamide is sourced from PubChem (CID 101269288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).