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

C18H24ClN3O3S — CID 34409656

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

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(4-chlorophenoxy)ethyl]pentanamide (PubChem CID 34409656) has the molecular formula C18H24ClN3O3S and a molecular weight of 397.93 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-[2-(4-chlorophenoxy)ethyl]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-[2-(4-chlorophenoxy)ethyl]pentanamide
• PubChem CID: 34409656
• Molecular Formula: C18H24ClN3O3S
• Molecular Weight: 397.93 g/mol
• Exact Mass: 397.12
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(4-chlorophenoxy)ethyl]pentanamide
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOc1ccc(Cl)cc1
• InChI: InChI=1S/C18H24ClN3O3S/c19-12-5-7-13(8-6-12)25-10-9-20-16(23)4-2-1-3-15-17-14(11-26-15)21-18(24)22-17/h5-8,14-15,17H,1-4,9-11H2,(H,20,23)(H2,21,22,24)/t14-,15-,17-/m0/s1
• InChIKey: YKCZZIHMEQAJNO-ZOBUZTSGSA-N
• XLogP: 2.56
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.93
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(4-chlorophenoxy)ethyl]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-[2-(4-chlorophenoxy)ethyl]pentanamide (CID 34409656) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(4-chlorophenoxy)ethyl]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-[2-(4-chlorophenoxy)ethyl]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-[2-(4-chlorophenoxy)ethyl]pentanamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOc1ccc(Cl)cc1.

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-[2-(4-chlorophenoxy)ethyl]pentanamide?

The InChIKey is YKCZZIHMEQAJNO-ZOBUZTSGSA-N. The full InChI is InChI=1S/C18H24ClN3O3S/c19-12-5-7-13(8-6-12)25-10-9-20-16(23)4-2-1-3-15-17-14(11-26-15)21-18(24)22-17/h5-8,14-15,17H,1-4,9-11H2,(H,20,23)(H2,21,22,24)/t14-,15-,17-/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-[2-(4-chlorophenoxy)ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(4-chlorophenoxy)ethyl]pentanamide has a molecular weight of 397.93 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 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-[2-(4-chlorophenoxy)ethyl]pentanamide is sourced from PubChem (CID 34409656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).