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

C22H42N6O5S — CID 130234735

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

N-[2-[2-[2-[2-(4-ethyltriazolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (PubChem CID 130234735) has the molecular formula C22H42N6O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(4-ethyltriazolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-(4-ethyltriazolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
• PubChem CID: 130234735
• Molecular Formula: C22H42N6O5S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.29
• IUPAC Name: N-[2-[2-[2-[2-(4-ethyltriazolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
• SMILES: CCC1CN(CCOCCOCCOCCNC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)NN1
• InChI: InChI=1S/C22H42N6O5S/c1-2-17-15-28(27-26-17)8-10-32-12-14-33-13-11-31-9-7-23-20(29)6-4-3-5-19-21-18(16-34-19)24-22(30)25-21/h17-19,21,26-27H,2-16H2,1H3,(H,23,29)(H2,24,25,30)/t17?,18?,19-,21?/m0/s1
• InChIKey: LEEVTIPWDKEDIK-FCOWATRHSA-N
• XLogP: -0.02
• TPSA: 125.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-[2-[2-[2-[2-(4-ethyltriazolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (CID 130234735) is N-[2-[2-[2-[2-(4-ethyltriazolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-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-[2-(4-ethyltriazolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

The canonical SMILES for N-[2-[2-[2-[2-(4-ethyltriazolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is CCC1CN(CCOCCOCCOCCNC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)NN1.

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

The InChIKey is LEEVTIPWDKEDIK-FCOWATRHSA-N. The full InChI is InChI=1S/C22H42N6O5S/c1-2-17-15-28(27-26-17)8-10-32-12-14-33-13-11-31-9-7-23-20(29)6-4-3-5-19-21-18(16-34-19)24-22(30)25-21/h17-19,21,26-27H,2-16H2,1H3,(H,23,29)(H2,24,25,30)/t17?,18?,19-,21?/m0/s1.

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

N-[2-[2-[2-[2-(4-ethyltriazolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide has a molecular weight of 502.68 g/mol, XLogP of -0.02, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-(4-ethyltriazolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is sourced from PubChem (CID 130234735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).