3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one

C17H21N3O4S2 — CID 27757416

IUPAC3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H21N3O4S2/c1-14-12-25-17(22)20(14)11-16(21)18-7-9-19(10-8-18)26(23,24)13-15-5-3-2-4-6-15/h2-6,12H,7-11,13H2,1H3
InChIKeyUSTUAMIZYHDVBP-UHFFFAOYSA-N
MW395.51 g/mol
LogP0.89
Rot. Bonds5

About 3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one

3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 27757416) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
PubChem CID27757416
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H21N3O4S2/c1-14-12-25-17(22)20(14)11-16(21)18-7-9-19(10-8-18)26(23,24)13-15-5-3-2-4-6-15/h2-6,12H,7-11,13H2,1H3
InChIKeyUSTUAMIZYHDVBP-UHFFFAOYSA-N
XLogP0.89
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 9192798
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 22110328
1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 27757217
3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 86917277
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911648
4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
CID 120587104
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
1-(4-benzylsulfonylpiperazin-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone
CID 136523299
1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
CID 55883518

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one (CID 27757416) is 3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one is Cc1csc(=O)n1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is USTUAMIZYHDVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-14-12-25-17(22)20(14)11-16(21)18-7-9-19(10-8-18)26(23,24)13-15-5-3-2-4-6-15/h2-6,12H,7-11,13H2,1H3.
What are the key properties of 3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one?
3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 395.51 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 27757416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).