2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole

C21H22FN3O3S2 — CID 16764982

IUPAC2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1
InChIInChI=1S/C21H22FN3O3S2/c1-15-3-5-16(6-4-15)18-14-29-21(23-18)24-9-11-25(12-10-24)30(26,27)20-13-17(22)7-8-19(20)28-2/h3-8,13-14H,9-12H2,1-2H3
InChIKeyQJWITBMLURSPQU-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.78
Rot. Bonds5

About 2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole

2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole (PubChem CID 16764982) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole
PubChem CID16764982
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1
InChIInChI=1S/C21H22FN3O3S2/c1-15-3-5-16(6-4-15)18-14-29-21(23-18)24-9-11-25(12-10-24)30(26,27)20-13-17(22)7-8-19(20)28-2/h3-8,13-14H,9-12H2,1-2H3
InChIKeyQJWITBMLURSPQU-UHFFFAOYSA-N
XLogP3.78
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole (CID 16764982) is 2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole is COc1ccc(F)cc1S(=O)(=O)N1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1.
What is the InChIKey of 2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole?
The InChIKey is QJWITBMLURSPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-15-3-5-16(6-4-15)18-14-29-21(23-18)24-9-11-25(12-10-24)30(26,27)20-13-17(22)7-8-19(20)28-2/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole?
2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole has a molecular weight of 447.56 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 16764982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).