ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate

C17H20BrN3O3S — CID 26937105

IUPACethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc(-c3ccc(Br)cc3)oc2=S)CC1
InChIInChI=1S/C17H20BrN3O3S/c1-2-23-16(22)13-7-9-20(10-8-13)11-21-17(25)24-15(19-21)12-3-5-14(18)6-4-12/h3-6,13H,2,7-11H2,1H3
InChIKeyOCLIJFHUWKDITC-UHFFFAOYSA-N
MW426.34 g/mol
LogP3.87
Rot. Bonds5

About ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate (PubChem CID 26937105) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
PubChem CID26937105
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC Nameethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc(-c3ccc(Br)cc3)oc2=S)CC1
InChIInChI=1S/C17H20BrN3O3S/c1-2-23-16(22)13-7-9-20(10-8-13)11-21-17(25)24-15(19-21)12-3-5-14(18)6-4-12/h3-6,13H,2,7-11H2,1H3
InChIKeyOCLIJFHUWKDITC-UHFFFAOYSA-N
XLogP3.87
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
CID 9243716
5-(4-ethoxyphenyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9244876
ethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
CID 2349059
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106
N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861590
ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate
CID 46799243
2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 9282014
1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 86927750
ethyl 1-[3-(4-bromoanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 1149589
methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233056
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate
CID 9245476

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate (CID 26937105) is ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2nc(-c3ccc(Br)cc3)oc2=S)CC1.
What is the InChIKey of ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
The InChIKey is OCLIJFHUWKDITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-2-23-16(22)13-7-9-20(10-8-13)11-21-17(25)24-15(19-21)12-3-5-14(18)6-4-12/h3-6,13H,2,7-11H2,1H3.
What are the key properties of ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate has a molecular weight of 426.34 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 26937105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).