2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone

C25H32ClN3OS — CID 1440488

About 2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone

2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone (PubChem CID 1440488) has the molecular formula C25H32ClN3OS and a molecular weight of 458.07 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
• PubChem CID: 1440488
• Molecular Formula: C25H32ClN3OS
• Molecular Weight: 458.07 g/mol
• Exact Mass: 457.20
• IUPAC Name: 2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
• SMILES: C[C@H]1CCCN(C(=O)CSc2ncc(-c3ccc(Cl)cc3)n2CCC2=CCCCC2)C1
• InChI: InChI=1S/C25H32ClN3OS/c1-19-6-5-14-28(17-19)24(30)18-31-25-27-16-23(21-9-11-22(26)12-10-21)29(25)15-13-20-7-3-2-4-8-20/h7,9-12,16,19H,2-6,8,13-15,17-18H2,1H3/t19-/m0/s1
• InChIKey: VJLHAUYSMNLMRC-IBGZPJMESA-N
• XLogP: 6.44
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.07
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone?

The IUPAC name of 2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone (CID 1440488) is 2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone?

The canonical SMILES for 2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone is C[C@H]1CCCN(C(=O)CSc2ncc(-c3ccc(Cl)cc3)n2CCC2=CCCCC2)C1.

What is the InChIKey of 2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone?

The InChIKey is VJLHAUYSMNLMRC-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32ClN3OS/c1-19-6-5-14-28(17-19)24(30)18-31-25-27-16-23(21-9-11-22(26)12-10-21)29(25)15-13-20-7-3-2-4-8-20/h7,9-12,16,19H,2-6,8,13-15,17-18H2,1H3/t19-/m0/s1.

What are the key properties of 2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone?

2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 458.07 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-chlorophenyl)-1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 1440488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).