3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione

C17H17FN4O3S3 — CID 27079253

IUPAC3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
SMILESO=S(=O)(c1cccc(F)c1)N1CCN(Cn2nc(-c3cccs3)oc2=S)CC1
InChIInChI=1S/C17H17FN4O3S3/c18-13-3-1-4-14(11-13)28(23,24)21-8-6-20(7-9-21)12-22-17(26)25-16(19-22)15-5-2-10-27-15/h1-5,10-11H,6-9,12H2
InChIKeyCTXVZXHLEIOHDC-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.04
Rot. Bonds5

About 3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione

3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione (PubChem CID 27079253) has the molecular formula C17H17FN4O3S3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
PubChem CID27079253
Molecular FormulaC17H17FN4O3S3
Molecular Weight440.55 g/mol
Exact Mass440.04
IUPAC Name3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
SMILESO=S(=O)(c1cccc(F)c1)N1CCN(Cn2nc(-c3cccs3)oc2=S)CC1
InChIInChI=1S/C17H17FN4O3S3/c18-13-3-1-4-14(11-13)28(23,24)21-8-6-20(7-9-21)12-22-17(26)25-16(19-22)15-5-2-10-27-15/h1-5,10-11H,6-9,12H2
InChIKeyCTXVZXHLEIOHDC-UHFFFAOYSA-N
XLogP3.04
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 30726446
5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 4858544
5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 24563396
3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133827
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 134011505
azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone
CID 9320120
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 55790065
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 9369420
3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 55464559
2-[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 92569582
2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 78787636
1-(3,4-dichlorophenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 55352199

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione (CID 27079253) is 3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione is O=S(=O)(c1cccc(F)c1)N1CCN(Cn2nc(-c3cccs3)oc2=S)CC1.
What is the InChIKey of 3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?
The InChIKey is CTXVZXHLEIOHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3S3/c18-13-3-1-4-14(11-13)28(23,24)21-8-6-20(7-9-21)12-22-17(26)25-16(19-22)15-5-2-10-27-15/h1-5,10-11H,6-9,12H2.
What are the key properties of 3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?
3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione has a molecular weight of 440.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 27079253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).