4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one

C21H22F2N2O2S — CID 77456698

IUPAC4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one
SMILESCC(C)CC1C(=O)NC(c2cccs2)CN1C(=O)C=Cc1ccc(F)cc1F
InChIInChI=1S/C21H22F2N2O2S/c1-13(2)10-18-21(27)24-17(19-4-3-9-28-19)12-25(18)20(26)8-6-14-5-7-15(22)11-16(14)23/h3-9,11,13,17-18H,10,12H2,1-2H3,(H,24,27)
InChIKeyBLHKBPSSDRTBHP-UHFFFAOYSA-N
MW404.48 g/mol
LogP4.15
Rot. Bonds5

About 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one

4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one (PubChem CID 77456698) has the molecular formula C21H22F2N2O2S and a molecular weight of 404.48 g/mol. Its IUPAC name is 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one
PubChem CID77456698
Molecular FormulaC21H22F2N2O2S
Molecular Weight404.48 g/mol
Exact Mass404.14
IUPAC Name4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one
SMILESCC(C)CC1C(=O)NC(c2cccs2)CN1C(=O)C=Cc1ccc(F)cc1F
InChIInChI=1S/C21H22F2N2O2S/c1-13(2)10-18-21(27)24-17(19-4-3-9-28-19)12-25(18)20(26)8-6-14-5-7-15(22)11-16(14)23/h3-9,11,13,17-18H,10,12H2,1-2H3,(H,24,27)
InChIKeyBLHKBPSSDRTBHP-UHFFFAOYSA-N
XLogP4.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one?
The IUPAC name of 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one (CID 77456698) is 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one.
What is the SMILES notation for 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one?
The canonical SMILES for 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one is CC(C)CC1C(=O)NC(c2cccs2)CN1C(=O)C=Cc1ccc(F)cc1F.
What is the InChIKey of 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one?
The InChIKey is BLHKBPSSDRTBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2S/c1-13(2)10-18-21(27)24-17(19-4-3-9-28-19)12-25(18)20(26)8-6-14-5-7-15(22)11-16(14)23/h3-9,11,13,17-18H,10,12H2,1-2H3,(H,24,27).
What are the key properties of 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one?
4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one has a molecular weight of 404.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-3-(2-methylpropyl)-6-thiophen-2-ylpiperazin-2-one is sourced from PubChem (CID 77456698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).