2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C19H19F3N6O4S2 — CID 171475918

IUPAC2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCn1cc(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)c(C(F)F)n1
InChIInChI=1S/C19H19F3N6O4S2/c1-26-10-14(16(25-26)17(21)22)18-23-24-19(32-18)33-11-15(29)27-6-8-28(9-7-27)34(30,31)13-4-2-12(20)3-5-13/h2-5,10,17H,6-9,11H2,1H3
InChIKeyXXCDONVXOOFMCR-UHFFFAOYSA-N
MW516.53 g/mol
LogP2.17
Rot. Bonds7

About 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 171475918) has the molecular formula C19H19F3N6O4S2 and a molecular weight of 516.53 g/mol. Its IUPAC name is 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID171475918
Molecular FormulaC19H19F3N6O4S2
Molecular Weight516.53 g/mol
Exact Mass516.09
IUPAC Name2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCn1cc(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)c(C(F)F)n1
InChIInChI=1S/C19H19F3N6O4S2/c1-26-10-14(16(25-26)17(21)22)18-23-24-19(32-18)33-11-15(29)27-6-8-28(9-7-27)34(30,31)13-4-2-12(20)3-5-13/h2-5,10,17H,6-9,11H2,1H3
InChIKeyXXCDONVXOOFMCR-UHFFFAOYSA-N
XLogP2.17
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 171475943
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 859932
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 37195200
ethyl 4-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 2155722
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 649171
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 18208683
1-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1152193
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 4850706
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 55527349

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 171475918) is 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is Cn1cc(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)c(C(F)F)n1.
What is the InChIKey of 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is XXCDONVXOOFMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O4S2/c1-26-10-14(16(25-26)17(21)22)18-23-24-19(32-18)33-11-15(29)27-6-8-28(9-7-27)34(30,31)13-4-2-12(20)3-5-13/h2-5,10,17H,6-9,11H2,1H3.
What are the key properties of 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 516.53 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 171475918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).