1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone

C28H27FN4OS — CID 3884484

IUPAC1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27FN4OS/c1-20-19-32(28-30-25(31-35-28)18-21-12-14-24(29)15-13-21)16-17-33(20)27(34)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,20,26H,16-19H2,1H3
InChIKeyWIPYAAIWQVGVPB-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.14
Rot. Bonds6

About 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone

1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone (PubChem CID 3884484) has the molecular formula C28H27FN4OS and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone
PubChem CID3884484
Molecular FormulaC28H27FN4OS
Molecular Weight486.62 g/mol
Exact Mass486.19
IUPAC Name1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27FN4OS/c1-20-19-32(28-30-25(31-35-28)18-21-12-14-24(29)15-13-21)16-17-33(20)27(34)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,20,26H,16-19H2,1H3
InChIKeyWIPYAAIWQVGVPB-UHFFFAOYSA-N
XLogP5.14
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone 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 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone (CID 3884484) is 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone?
The InChIKey is WIPYAAIWQVGVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4OS/c1-20-19-32(28-30-25(31-35-28)18-21-12-14-24(29)15-13-21)16-17-33(20)27(34)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,20,26H,16-19H2,1H3.
What are the key properties of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone?
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone has a molecular weight of 486.62 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 3884484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).