5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide

C22H36N4O4S — CID 167138117

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide (PubChem CID 167138117) has the molecular formula C22H36N4O4S and a molecular weight of 452.62 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide
• PubChem CID: 167138117
• Molecular Formula: C22H36N4O4S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.25
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide
• SMILES: C#CCCC(=O)NCCCOCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C22H36N4O4S/c1-2-3-10-19(27)24-13-8-15-30-14-7-6-12-23-20(28)11-5-4-9-18-21-17(16-31-18)25-22(29)26-21/h1,17-18,21H,3-16H2,(H,23,28)(H,24,27)(H2,25,26,29)/t17-,18-,21-/m0/s1
• InChIKey: LPMKXRAXAZWPDG-WFXMLNOXSA-N
• XLogP: 1.54
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide (CID 167138117) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide is C#CCCC(=O)NCCCOCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide?

The InChIKey is LPMKXRAXAZWPDG-WFXMLNOXSA-N. The full InChI is InChI=1S/C22H36N4O4S/c1-2-3-10-19(27)24-13-8-15-30-14-7-6-12-23-20(28)11-5-4-9-18-21-17(16-31-18)25-22(29)26-21/h1,17-18,21H,3-16H2,(H,23,28)(H,24,27)(H2,25,26,29)/t17-,18-,21-/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide has a molecular weight of 452.62 g/mol, XLogP of 1.54, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide is sourced from PubChem (CID 167138117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).