[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C31H27F3N6O3S — CID 6045023

About [2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 6045023) has the molecular formula C31H27F3N6O3S and a molecular weight of 620.66 g/mol. Its IUPAC name is [2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• PubChem CID: 6045023
• Molecular Formula: C31H27F3N6O3S
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.18
• IUPAC Name: [2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• SMILES: O=C(c1coc(CSc2nnc(-c3ccco3)n2-c2cccc(C(F)(F)F)c2)n1)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C31H27F3N6O3S/c32-31(33,34)23-10-4-11-24(19-23)40-28(26-12-6-18-42-26)36-37-30(40)44-21-27-35-25(20-43-27)29(41)39-16-14-38(15-17-39)13-5-9-22-7-2-1-3-8-22/h1-12,18-20H,13-17,21H2/b9-5+
• InChIKey: YWOPOLHQLNLOSP-WEVVVXLNSA-N
• XLogP: 6.30
• TPSA: 93.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The IUPAC name of [2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 6045023) is [2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

What is the SMILES notation for [2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The canonical SMILES for [2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is O=C(c1coc(CSc2nnc(-c3ccco3)n2-c2cccc(C(F)(F)F)c2)n1)N1CCN(C/C=C/c2ccccc2)CC1.

What is the InChIKey of [2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The InChIKey is YWOPOLHQLNLOSP-WEVVVXLNSA-N. The full InChI is InChI=1S/C31H27F3N6O3S/c32-31(33,34)23-10-4-11-24(19-23)40-28(26-12-6-18-42-26)36-37-30(40)44-21-27-35-25(20-43-27)29(41)39-16-14-38(15-17-39)13-5-9-22-7-2-1-3-8-22/h1-12,18-20H,13-17,21H2/b9-5+.

What are the key properties of [2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 620.66 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6045023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).