2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide

C30H28F2N4O5S — CID 5206939

About 2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide

2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 5206939) has the molecular formula C30H28F2N4O5S and a molecular weight of 594.64 g/mol. Its IUPAC name is 2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 5206939
• Molecular Formula: C30H28F2N4O5S
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.17
• IUPAC Name: 2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: COc1ccc(C=C2N=C(SCC(=O)Nc3ccc(N4CCOCC4)cc3)N(c3ccc(OC(F)F)cc3)C2=O)cc1
• InChI: InChI=1S/C30H28F2N4O5S/c1-39-24-10-2-20(3-11-24)18-26-28(38)36(23-8-12-25(13-9-23)41-29(31)32)30(34-26)42-19-27(37)33-21-4-6-22(7-5-21)35-14-16-40-17-15-35/h2-13,18,29H,14-17,19H2,1H3,(H,33,37)
• InChIKey: AQIFKXZUNCNORC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 92.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide (CID 5206939) is 2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide is COc1ccc(C=C2N=C(SCC(=O)Nc3ccc(N4CCOCC4)cc3)N(c3ccc(OC(F)F)cc3)C2=O)cc1.

What is the InChIKey of 2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?

The InChIKey is AQIFKXZUNCNORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O5S/c1-39-24-10-2-20(3-11-24)18-26-28(38)36(23-8-12-25(13-9-23)41-29(31)32)30(34-26)42-19-27(37)33-21-4-6-22(7-5-21)35-14-16-40-17-15-35/h2-13,18,29H,14-17,19H2,1H3,(H,33,37).

What are the key properties of 2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?

2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 594.64 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 5206939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).