N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide

C27H31N3O4S — CID 6212495

About N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide

N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide (PubChem CID 6212495) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
• PubChem CID: 6212495
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
• SMILES: COc1ccc(/C=C2\N=C(SCC(=O)N(C)C3CCCCC3)N(c3cccc(OC)c3)C2=O)cc1
• InChI: InChI=1S/C27H31N3O4S/c1-29(20-8-5-4-6-9-20)25(31)18-35-27-28-24(16-19-12-14-22(33-2)15-13-19)26(32)30(27)21-10-7-11-23(17-21)34-3/h7,10-17,20H,4-6,8-9,18H2,1-3H3/b24-16-
• InChIKey: XCEBGCFAHSESKE-JLPGSUDCSA-N
• XLogP: 4.97
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide?

The IUPAC name of N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide (CID 6212495) is N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide.

What is the SMILES notation for N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide?

The canonical SMILES for N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide is COc1ccc(/C=C2\N=C(SCC(=O)N(C)C3CCCCC3)N(c3cccc(OC)c3)C2=O)cc1.

What is the InChIKey of N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide?

The InChIKey is XCEBGCFAHSESKE-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-29(20-8-5-4-6-9-20)25(31)18-35-27-28-24(16-19-12-14-22(33-2)15-13-19)26(32)30(27)21-10-7-11-23(17-21)34-3/h7,10-17,20H,4-6,8-9,18H2,1-3H3/b24-16-.

What are the key properties of N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide?

N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 493.63 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 6212495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).