1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione

C24H24F3N5OS2 — CID 87558171

About 1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione

1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione (PubChem CID 87558171) has the molecular formula C24H24F3N5OS2 and a molecular weight of 519.62 g/mol. Its IUPAC name is 1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione.

Molecular Properties

• Compound Name: 1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione
• PubChem CID: 87558171
• Molecular Formula: C24H24F3N5OS2
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.14
• IUPAC Name: 1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione
• SMILES: Cc1cc(C(F)(F)F)nn1CC(=S)N1CCC(c2nc(-c3cc(C4=CCCC=C4)on3)cs2)CC1
• InChI: InChI=1S/C24H24F3N5OS2/c1-15-11-21(24(25,26)27)29-32(15)13-22(34)31-9-7-17(8-10-31)23-28-19(14-35-23)18-12-20(33-30-18)16-5-3-2-4-6-16/h3,5-6,11-12,14,17H,2,4,7-10,13H2,1H3
• InChIKey: WKJYYQFUZAEZPM-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 59.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
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 1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione?

The IUPAC name of 1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione (CID 87558171) is 1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione.

What is the SMILES notation for 1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione?

The canonical SMILES for 1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione is Cc1cc(C(F)(F)F)nn1CC(=S)N1CCC(c2nc(-c3cc(C4=CCCC=C4)on3)cs2)CC1.

What is the InChIKey of 1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione?

The InChIKey is WKJYYQFUZAEZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5OS2/c1-15-11-21(24(25,26)27)29-32(15)13-22(34)31-9-7-17(8-10-31)23-28-19(14-35-23)18-12-20(33-30-18)16-5-3-2-4-6-16/h3,5-6,11-12,14,17H,2,4,7-10,13H2,1H3.

What are the key properties of 1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione?

1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione has a molecular weight of 519.62 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanethione is sourced from PubChem (CID 87558171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).