3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one

C22H21F2N3O4S2 — CID 16596354

IUPAC3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one
SMILESCc1ccc(-c2csc(=O)n2CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1
InChIInChI=1S/C22H21F2N3O4S2/c1-15-5-7-16(8-6-15)19-14-32-22(29)27(19)13-20(28)25-9-11-26(12-10-25)33(30,31)21-17(23)3-2-4-18(21)24/h2-8,14H,9-13H2,1H3
InChIKeySRVNFUKUILSUSU-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.70
Rot. Bonds5

About 3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one

3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one (PubChem CID 16596354) has the molecular formula C22H21F2N3O4S2 and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one
PubChem CID16596354
Molecular FormulaC22H21F2N3O4S2
Molecular Weight493.56 g/mol
Exact Mass493.09
IUPAC Name3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one
SMILESCc1ccc(-c2csc(=O)n2CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1
InChIInChI=1S/C22H21F2N3O4S2/c1-15-5-7-16(8-6-15)19-14-32-22(29)27(19)13-20(28)25-9-11-26(12-10-25)33(30,31)21-17(23)3-2-4-18(21)24/h2-8,14H,9-13H2,1H3
InChIKeySRVNFUKUILSUSU-UHFFFAOYSA-N
XLogP2.70
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.70
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
4-(4-methylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-one
CID 17493626
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540195
ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 38565483
2-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 55583567
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9094624
2-[cyclopentyl(methyl)amino]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 112804371
2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35386227
3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55344206
2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]-N-methylsulfonylacetamide
CID 154805740
3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 27757416
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one?
The IUPAC name of 3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one (CID 16596354) is 3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one is Cc1ccc(-c2csc(=O)n2CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1.
What is the InChIKey of 3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one?
The InChIKey is SRVNFUKUILSUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4S2/c1-15-5-7-16(8-6-15)19-14-32-22(29)27(19)13-20(28)25-9-11-26(12-10-25)33(30,31)21-17(23)3-2-4-18(21)24/h2-8,14H,9-13H2,1H3.
What are the key properties of 3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one?
3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one has a molecular weight of 493.56 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one is sourced from PubChem (CID 16596354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).