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

C25H26F3N5O2S — CID 137477534

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-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 137477534) has the molecular formula C25H26F3N5O2S and a molecular weight of 517.58 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-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

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-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 137477534
• Molecular Formula: C25H26F3N5O2S
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.18
• 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-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: CCc1cn(CC(=O)N2CCC(c3nc(-c4cc(C5=CCCC=C5)on4)cs3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C25H26F3N5O2S/c1-2-16-13-33(30-23(16)25(26,27)28)14-22(34)32-10-8-18(9-11-32)24-29-20(15-36-24)19-12-21(35-31-19)17-6-4-3-5-7-17/h4,6-7,12-13,15,18H,2-3,5,8-11,14H2,1H3
• InChIKey: DGZWAPGYZKVNBK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 77.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

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-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 137477534) 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-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

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-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

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-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is CCc1cn(CC(=O)N2CCC(c3nc(-c4cc(C5=CCCC=C5)on4)cs3)CC2)nc1C(F)(F)F.

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-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is DGZWAPGYZKVNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2S/c1-2-16-13-33(30-23(16)25(26,27)28)14-22(34)32-10-8-18(9-11-32)24-29-20(15-36-24)19-12-21(35-31-19)17-6-4-3-5-7-17/h4,6-7,12-13,15,18H,2-3,5,8-11,14H2,1H3.

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-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 517.58 g/mol, XLogP of 5.72, 6 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-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 137477534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).