2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole

C22H24FN3O2S2 — CID 30463531

IUPAC2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)c1
InChIInChI=1S/C22H24FN3O2S2/c1-16-3-4-17(2)21(13-16)30(27,28)26-11-9-25(10-12-26)14-22-24-20(15-29-22)18-5-7-19(23)8-6-18/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyOOZVGUHXEGEDCG-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.07
Rot. Bonds5

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

2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole (PubChem CID 30463531) has the molecular formula C22H24FN3O2S2 and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole
PubChem CID30463531
Molecular FormulaC22H24FN3O2S2
Molecular Weight445.59 g/mol
Exact Mass445.13
IUPAC Name2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)c1
InChIInChI=1S/C22H24FN3O2S2/c1-16-3-4-17(2)21(13-16)30(27,28)26-11-9-25(10-12-26)14-22-24-20(15-29-22)18-5-7-19(23)8-6-18/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyOOZVGUHXEGEDCG-UHFFFAOYSA-N
XLogP4.07
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole (CID 30463531) is 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole is Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole?
The InChIKey is OOZVGUHXEGEDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S2/c1-16-3-4-17(2)21(13-16)30(27,28)26-11-9-25(10-12-26)14-22-24-20(15-29-22)18-5-7-19(23)8-6-18/h3-8,13,15H,9-12,14H2,1-2H3.
What are the key properties of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole?
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole has a molecular weight of 445.59 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 30463531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).