ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate

C29H33N3O5S — CID 6393842

About ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate

ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 6393842) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
• PubChem CID: 6393842
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)CSC2=N/C(=C\c3ccc(OC)cc3)C(=O)N2c2cc(C)cc(C)c2)CC1
• InChI: InChI=1S/C29H33N3O5S/c1-5-37-28(35)22-10-12-31(13-11-22)26(33)18-38-29-30-25(17-21-6-8-24(36-4)9-7-21)27(34)32(29)23-15-19(2)14-20(3)16-23/h6-9,14-17,22H,5,10-13,18H2,1-4H3/b25-17-
• InChIKey: LPEYZAYBXJVELD-UQQQWYQISA-N
• XLogP: 4.59
• TPSA: 88.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate (CID 6393842) is ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSC2=N/C(=C\c3ccc(OC)cc3)C(=O)N2c2cc(C)cc(C)c2)CC1.

What is the InChIKey of ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate?

The InChIKey is LPEYZAYBXJVELD-UQQQWYQISA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-5-37-28(35)22-10-12-31(13-11-22)26(33)18-38-29-30-25(17-21-6-8-24(36-4)9-7-21)27(34)32(29)23-15-19(2)14-20(3)16-23/h6-9,14-17,22H,5,10-13,18H2,1-4H3/b25-17-.

What are the key properties of ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate?

ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 535.67 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 6393842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).