1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C24H26N4O2S2 — CID 41278631

About 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 41278631) has the molecular formula C24H26N4O2S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 41278631
• Molecular Formula: C24H26N4O2S2
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.15
• IUPAC Name: 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• SMILES: Cc1nc(Cc2nnc(SCC(=O)c3cc(C)n(-c4ccc(C(C)C)cc4)c3C)o2)cs1
• InChI: InChI=1S/C24H26N4O2S2/c1-14(2)18-6-8-20(9-7-18)28-15(3)10-21(16(28)4)22(29)13-32-24-27-26-23(30-24)11-19-12-31-17(5)25-19/h6-10,12,14H,11,13H2,1-5H3
• InChIKey: YKTCZZZKWAPDIA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 73.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 41278631) is 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1nc(Cc2nnc(SCC(=O)c3cc(C)n(-c4ccc(C(C)C)cc4)c3C)o2)cs1.

What is the InChIKey of 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is YKTCZZZKWAPDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S2/c1-14(2)18-6-8-20(9-7-18)28-15(3)10-21(16(28)4)22(29)13-32-24-27-26-23(30-24)11-19-12-31-17(5)25-19/h6-10,12,14H,11,13H2,1-5H3.

What are the key properties of 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 466.63 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 41278631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).