1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone

C28H32FN3O2S — CID 24568161

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CN(CCc3ccccc3)Cc3ccc(C)s3)CC2)c(F)c1
InChIInChI=1S/C28H32FN3O2S/c1-21-8-10-25(35-21)19-30(13-12-23-6-4-3-5-7-23)20-28(34)32-16-14-31(15-17-32)27-11-9-24(22(2)33)18-26(27)29/h3-11,18H,12-17,19-20H2,1-2H3
InChIKeyZYBSBAWQFPICCO-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.79
Rot. Bonds9

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone (PubChem CID 24568161) has the molecular formula C28H32FN3O2S and a molecular weight of 493.65 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone
PubChem CID24568161
Molecular FormulaC28H32FN3O2S
Molecular Weight493.65 g/mol
Exact Mass493.22
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CN(CCc3ccccc3)Cc3ccc(C)s3)CC2)c(F)c1
InChIInChI=1S/C28H32FN3O2S/c1-21-8-10-25(35-21)19-30(13-12-23-6-4-3-5-7-23)20-28(34)32-16-14-31(15-17-32)27-11-9-24(22(2)33)18-26(27)29/h3-11,18H,12-17,19-20H2,1-2H3
InChIKeyZYBSBAWQFPICCO-UHFFFAOYSA-N
XLogP4.79
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone (CID 24568161) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone is CC(=O)c1ccc(N2CCN(C(=O)CN(CCc3ccccc3)Cc3ccc(C)s3)CC2)c(F)c1.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone?
The InChIKey is ZYBSBAWQFPICCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2S/c1-21-8-10-25(35-21)19-30(13-12-23-6-4-3-5-7-23)20-28(34)32-16-14-31(15-17-32)27-11-9-24(22(2)33)18-26(27)29/h3-11,18H,12-17,19-20H2,1-2H3.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone has a molecular weight of 493.65 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone is sourced from PubChem (CID 24568161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).