1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C19H20FN5O3S3 — CID 24559301

IUPAC1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)nnc1-c1cccs1
InChIInChI=1S/C19H20FN5O3S3/c1-23-18(15-6-4-12-29-15)21-22-19(23)30-13-17(26)24-8-10-25(11-9-24)31(27,28)16-7-3-2-5-14(16)20/h2-7,12H,8-11,13H2,1H3
InChIKeyOVTAAIFPZLMAMV-UHFFFAOYSA-N
MW481.60 g/mol
LogP2.31
Rot. Bonds6

About 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 24559301) has the molecular formula C19H20FN5O3S3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID24559301
Molecular FormulaC19H20FN5O3S3
Molecular Weight481.60 g/mol
Exact Mass481.07
IUPAC Name1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)nnc1-c1cccs1
InChIInChI=1S/C19H20FN5O3S3/c1-23-18(15-6-4-12-29-15)21-22-19(23)30-13-17(26)24-8-10-25(11-9-24)31(27,28)16-7-3-2-5-14(16)20/h2-7,12H,8-11,13H2,1H3
InChIKeyOVTAAIFPZLMAMV-UHFFFAOYSA-N
XLogP2.31
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 24559248
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 34273025
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 24559298
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559279
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41394857
methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
CID 18201955
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559303
2-(4-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4816176
1-(3,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17454504
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 154760076
4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
CID 24652101

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 24559301) is 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)nnc1-c1cccs1.
What is the InChIKey of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is OVTAAIFPZLMAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S3/c1-23-18(15-6-4-12-29-15)21-22-19(23)30-13-17(26)24-8-10-25(11-9-24)31(27,28)16-7-3-2-5-14(16)20/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 481.60 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 24559301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).