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

C16H31N5O3S — CID 144647472

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

N-[2-[2-(2-aminoethylamino)ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 144647472) has the molecular formula C16H31N5O3S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethylamino)ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethylamino)ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 144647472
• Molecular Formula: C16H31N5O3S
• Molecular Weight: 373.52 g/mol
• Exact Mass: 373.21
• IUPAC Name: N-[2-[2-(2-aminoethylamino)ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: NCCNCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C16H31N5O3S/c17-5-6-18-7-9-24-10-8-19-14(22)4-2-1-3-13-15-12(11-25-13)20-16(23)21-15/h12-13,15,18H,1-11,17H2,(H,19,22)(H2,20,21,23)
• InChIKey: ORURFCDBSOXZHZ-UHFFFAOYSA-N
• XLogP: -0.61
• TPSA: 117.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.52
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(2-aminoethylamino)ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 144647472) is N-[2-[2-(2-aminoethylamino)ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

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

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

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

The InChIKey is ORURFCDBSOXZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O3S/c17-5-6-18-7-9-24-10-8-19-14(22)4-2-1-3-13-15-12(11-25-13)20-16(23)21-15/h12-13,15,18H,1-11,17H2,(H,19,22)(H2,20,21,23).

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

N-[2-[2-(2-aminoethylamino)ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 373.52 g/mol, XLogP of -0.61, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethylamino)ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 144647472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).