2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C17H20FN3O3S2 — CID 110368132

IUPAC2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1nc(C)c(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C17H20FN3O3S2/c1-12-16(25-13(2)19-12)11-17(22)20-7-9-21(10-8-20)26(23,24)15-5-3-14(18)4-6-15/h3-6H,7-11H2,1-2H3
InChIKeyYBVDFTKARJYQAI-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.97
Rot. Bonds4

About 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 110368132) has the molecular formula C17H20FN3O3S2 and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID110368132
Molecular FormulaC17H20FN3O3S2
Molecular Weight397.50 g/mol
Exact Mass397.09
IUPAC Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1nc(C)c(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C17H20FN3O3S2/c1-12-16(25-13(2)19-12)11-17(22)20-7-9-21(10-8-20)26(23,24)15-5-3-14(18)4-6-15/h3-6H,7-11H2,1-2H3
InChIKeyYBVDFTKARJYQAI-UHFFFAOYSA-N
XLogP1.97
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 110368119
4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 45495492
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 4820511
4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine-1-carbaldehyde
CID 110328771
3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 70780037
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
CID 137331342
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 121122580
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 18208683

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 110368132) is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is Cc1nc(C)c(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1.
What is the InChIKey of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is YBVDFTKARJYQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S2/c1-12-16(25-13(2)19-12)11-17(22)20-7-9-21(10-8-20)26(23,24)15-5-3-14(18)4-6-15/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 397.50 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 110368132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).