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

C23H25FN4O2S — CID 3884485

IUPAC1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2C)cc1
InChIInChI=1S/C23H25FN4O2S/c1-16-15-27(23-25-21(26-31-23)13-17-3-7-19(24)8-4-17)11-12-28(16)22(29)14-18-5-9-20(30-2)10-6-18/h3-10,16H,11-15H2,1-2H3
InChIKeyZDODTEIXEDLORF-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.56
Rot. Bonds6

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

1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 3884485) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID3884485
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2C)cc1
InChIInChI=1S/C23H25FN4O2S/c1-16-15-27(23-25-21(26-31-23)13-17-3-7-19(24)8-4-17)11-12-28(16)22(29)14-18-5-9-20(30-2)10-6-18/h3-10,16H,11-15H2,1-2H3
InChIKeyZDODTEIXEDLORF-UHFFFAOYSA-N
XLogP3.56
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 3884485) is 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2C)cc1.
What is the InChIKey of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is ZDODTEIXEDLORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-16-15-27(23-25-21(26-31-23)13-17-3-7-19(24)8-4-17)11-12-28(16)22(29)14-18-5-9-20(30-2)10-6-18/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 440.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 3884485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).