[4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone

C18H17FN4O2S2 — CID 9331265

IUPAC[4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(Cn2nc(-c3ccccc3F)oc2=S)CC1
InChIInChI=1S/C18H17FN4O2S2/c19-14-5-2-1-4-13(14)16-20-23(18(26)25-16)12-21-7-9-22(10-8-21)17(24)15-6-3-11-27-15/h1-6,11H,7-10,12H2
InChIKeyKPXRKGRETCHKBM-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.49
Rot. Bonds4

About [4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 9331265) has the molecular formula C18H17FN4O2S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is [4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID9331265
Molecular FormulaC18H17FN4O2S2
Molecular Weight404.49 g/mol
Exact Mass404.08
IUPAC Name[4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(Cn2nc(-c3ccccc3F)oc2=S)CC1
InChIInChI=1S/C18H17FN4O2S2/c19-14-5-2-1-4-13(14)16-20-23(18(26)25-16)12-21-7-9-22(10-8-21)17(24)15-6-3-11-27-15/h1-6,11H,7-10,12H2
InChIKeyKPXRKGRETCHKBM-UHFFFAOYSA-N
XLogP3.49
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 9330923
[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 18191214
(4-chlorophenyl)-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 35415655
[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 110412017
azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone
CID 9320120
[4-(2,6-difluorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113081223
[4-[(4-chloropyrazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 47446108
1-methyl-3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzimidazol-2-one
CID 18142015
5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 740548
3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 27079253
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
1-ethyl-3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9331419

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 9331265) is [4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(Cn2nc(-c3ccccc3F)oc2=S)CC1.
What is the InChIKey of [4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is KPXRKGRETCHKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S2/c19-14-5-2-1-4-13(14)16-20-23(18(26)25-16)12-21-7-9-22(10-8-21)17(24)15-6-3-11-27-15/h1-6,11H,7-10,12H2.
What are the key properties of [4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 404.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 9331265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).