2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C23H25N3O4S2 — CID 55862525

IUPAC2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)Cc3csc(Cc4ccccc4)n3)CC2)c1
InChIInChI=1S/C23H25N3O4S2/c1-17-7-8-20(27)21(13-17)32(29,30)26-11-9-25(10-12-26)23(28)15-19-16-31-22(24-19)14-18-5-3-2-4-6-18/h2-8,13,16,27H,9-12,14-15H2,1H3
InChIKeyKWZHPWUNBYMZAG-UHFFFAOYSA-N
MW471.60 g/mol
LogP2.82
Rot. Bonds6

About 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 55862525) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID55862525
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)Cc3csc(Cc4ccccc4)n3)CC2)c1
InChIInChI=1S/C23H25N3O4S2/c1-17-7-8-20(27)21(13-17)32(29,30)26-11-9-25(10-12-26)23(28)15-19-16-31-22(24-19)14-18-5-3-2-4-6-18/h2-8,13,16,27H,9-12,14-15H2,1H3
InChIKeyKWZHPWUNBYMZAG-UHFFFAOYSA-N
XLogP2.82
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 55648174
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 38699951
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55652012
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119544059
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone
CID 55669782
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethanone
CID 55955491
1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119353808
2-[4-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 39944903
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 31561374
N-[2-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 55862646
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 27514609
1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 27757217

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 55862525) is 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)Cc3csc(Cc4ccccc4)n3)CC2)c1.
What is the InChIKey of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is KWZHPWUNBYMZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-17-7-8-20(27)21(13-17)32(29,30)26-11-9-25(10-12-26)23(28)15-19-16-31-22(24-19)14-18-5-3-2-4-6-18/h2-8,13,16,27H,9-12,14-15H2,1H3.
What are the key properties of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 471.60 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 55862525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).