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

C17H20ClN3O3S — CID 3444592

IUPACethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc(-c3ccccc3Cl)oc2=S)CC1
InChIInChI=1S/C17H20ClN3O3S/c1-2-23-16(22)12-7-9-20(10-8-12)11-21-17(25)24-15(19-21)13-5-3-4-6-14(13)18/h3-6,12H,2,7-11H2,1H3
InChIKeyDHWXDUZMVCCQEE-UHFFFAOYSA-N
MW381.89 g/mol
LogP3.76
Rot. Bonds5

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

ethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate (PubChem CID 3444592) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is ethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
PubChem CID3444592
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Nameethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc(-c3ccccc3Cl)oc2=S)CC1
InChIInChI=1S/C17H20ClN3O3S/c1-2-23-16(22)12-7-9-20(10-8-12)11-21-17(25)24-15(19-21)13-5-3-4-6-14(13)18/h3-6,12H,2,7-11H2,1H3
InChIKeyDHWXDUZMVCCQEE-UHFFFAOYSA-N
XLogP3.76
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate (CID 3444592) is ethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2nc(-c3ccccc3Cl)oc2=S)CC1.
What is the InChIKey of ethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
The InChIKey is DHWXDUZMVCCQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-2-23-16(22)12-7-9-20(10-8-12)11-21-17(25)24-15(19-21)13-5-3-4-6-14(13)18/h3-6,12H,2,7-11H2,1H3.
What are the key properties of ethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate has a molecular weight of 381.89 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 3444592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).