5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole

C20H21FN4O2S2 — CID 4221295

IUPAC5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C20H21FN4O2S2/c1-15-2-4-16(5-3-15)14-19-22-20(28-23-19)24-10-12-25(13-11-24)29(26,27)18-8-6-17(21)7-9-18/h2-9H,10-14H2,1H3
InChIKeyYVKXNFFIHHRGTK-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.09
Rot. Bonds5

About 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole

5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole (PubChem CID 4221295) has the molecular formula C20H21FN4O2S2 and a molecular weight of 432.55 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
PubChem CID4221295
Molecular FormulaC20H21FN4O2S2
Molecular Weight432.55 g/mol
Exact Mass432.11
IUPAC Name5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C20H21FN4O2S2/c1-15-2-4-16(5-3-15)14-19-22-20(28-23-19)24-10-12-25(13-11-24)29(26,27)18-8-6-17(21)7-9-18/h2-9H,10-14H2,1H3
InChIKeyYVKXNFFIHHRGTK-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole (CID 4221295) is 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole is Cc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is YVKXNFFIHHRGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S2/c1-15-2-4-16(5-3-15)14-19-22-20(28-23-19)24-10-12-25(13-11-24)29(26,27)18-8-6-17(21)7-9-18/h2-9H,10-14H2,1H3.
What are the key properties of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 432.55 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 4221295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).