N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide

C25H26N6OS2 — CID 3716311

About N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide

N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide (PubChem CID 3716311) has the molecular formula C25H26N6OS2 and a molecular weight of 490.66 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
• PubChem CID: 3716311
• Molecular Formula: C25H26N6OS2
• Molecular Weight: 490.66 g/mol
• Exact Mass: 490.16
• IUPAC Name: N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
• SMILES: CSc1cccc(NC(=S)N2CCC(c3nccn3Cc3noc(-c4ccccc4)n3)CC2)c1
• InChI: InChI=1S/C25H26N6OS2/c1-34-21-9-5-8-20(16-21)27-25(33)30-13-10-18(11-14-30)23-26-12-15-31(23)17-22-28-24(32-29-22)19-6-3-2-4-7-19/h2-9,12,15-16,18H,10-11,13-14,17H2,1H3,(H,27,33)
• InChIKey: OEQHXKHBTUPCNI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 72.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.66
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?

The IUPAC name of N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide (CID 3716311) is N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide.

What is the SMILES notation for N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?

The canonical SMILES for N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide is CSc1cccc(NC(=S)N2CCC(c3nccn3Cc3noc(-c4ccccc4)n3)CC2)c1.

What is the InChIKey of N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?

The InChIKey is OEQHXKHBTUPCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS2/c1-34-21-9-5-8-20(16-21)27-25(33)30-13-10-18(11-14-30)23-26-12-15-31(23)17-22-28-24(32-29-22)19-6-3-2-4-7-19/h2-9,12,15-16,18H,10-11,13-14,17H2,1H3,(H,27,33).

What are the key properties of N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?

N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide has a molecular weight of 490.66 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3716311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).