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

C19H23N3O5S — CID 2349059

IUPACethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc([C@H]3COc4ccccc4O3)oc2=S)CC1
InChIInChI=1S/C19H23N3O5S/c1-2-24-18(23)13-7-9-21(10-8-13)12-22-19(28)27-17(20-22)16-11-25-14-5-3-4-6-15(14)26-16/h3-6,13,16H,2,7-12H2,1H3/t16-/m1/s1
InChIKeyDBQAZPICCQBIOG-MRXNPFEDSA-N
MW405.48 g/mol
LogP2.95
Rot. Bonds5

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

ethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate (PubChem CID 2349059) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is ethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
PubChem CID2349059
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Nameethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc([C@H]3COc4ccccc4O3)oc2=S)CC1
InChIInChI=1S/C19H23N3O5S/c1-2-24-18(23)13-7-9-21(10-8-13)12-22-19(28)27-17(20-22)16-11-25-14-5-3-4-6-15(14)26-16/h3-6,13,16H,2,7-12H2,1H3/t16-/m1/s1
InChIKeyDBQAZPICCQBIOG-MRXNPFEDSA-N
XLogP2.95
TPSA78.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 2349054
ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
CID 26937105
ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate
CID 46799243
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate
CID 9245476
ethyl 1-[[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]methyl]piperidine-4-carboxylate
CID 9281904
ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 2377574
ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379720
ethyl 1-[(4-oxocinnolin-1-yl)methyl]piperidine-4-carboxylate
CID 9281949
ethyl 1-[(1,4-dioxo-3H-phthalazin-2-yl)methyl]piperidine-4-carboxylate
CID 21234480
ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831251
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 3324764

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of 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) is ethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2nc([C@H]3COc4ccccc4O3)oc2=S)CC1.
What is the InChIKey of ethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
The InChIKey is DBQAZPICCQBIOG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-2-24-18(23)13-7-9-21(10-8-13)12-22-19(28)27-17(20-22)16-11-25-14-5-3-4-6-15(14)26-16/h3-6,13,16H,2,7-12H2,1H3/t16-/m1/s1.
What are the key properties of ethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 2349059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).