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

C23H27N3O3S2 — CID 30463674

IUPAC2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)n2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-17-4-9-21(14-18(17)2)31(27,28)26-12-10-25(11-13-26)15-23-24-22(16-30-23)19-5-7-20(29-3)8-6-19/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyJYTHIKKQOPTALG-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.94
Rot. Bonds6

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

2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 30463674) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
PubChem CID30463674
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)n2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-17-4-9-21(14-18(17)2)31(27,28)26-12-10-25(11-13-26)15-23-24-22(16-30-23)19-5-7-20(29-3)8-6-19/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyJYTHIKKQOPTALG-UHFFFAOYSA-N
XLogP3.94
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 25191881
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463647
2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463697
2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463638
2-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463732
2-[[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463699
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463718
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463720
5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 29115553
2-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(furan-2-yl)-1,3-thiazole
CID 30463798
4-(4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84570130
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 30463531

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole (CID 30463674) is 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole is COc1ccc(-c2csc(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)n2)cc1.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is JYTHIKKQOPTALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-17-4-9-21(14-18(17)2)31(27,28)26-12-10-25(11-13-26)15-23-24-22(16-30-23)19-5-7-20(29-3)8-6-19/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole?
2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 457.62 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 30463674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).