ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C19H22N4O6S — CID 4548507

IUPACethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(C3COc4ccccc4O3)o2)CC1
InChIInChI=1S/C19H22N4O6S/c1-2-26-19(25)23-9-7-22(8-10-23)16(24)12-30-18-21-20-17(29-18)15-11-27-13-5-3-4-6-14(13)28-15/h3-6,15H,2,7-12H2,1H3
InChIKeyXZVLUHLTACGHER-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.97
Rot. Bonds5

About ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 4548507) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID4548507
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC Nameethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(C3COc4ccccc4O3)o2)CC1
InChIInChI=1S/C19H22N4O6S/c1-2-26-19(25)23-9-7-22(8-10-23)16(24)12-30-18-21-20-17(29-18)15-11-27-13-5-3-4-6-14(13)28-15/h3-6,15H,2,7-12H2,1H3
InChIKeyXZVLUHLTACGHER-UHFFFAOYSA-N
XLogP1.97
TPSA107.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-({[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)morpholine
CID 866876
2-(2,3-Dihydro-1,4-benzodioxin-2-yl)-5-[(2-oxo-2-pyrrolidin-1-ylethyl)thio]-1,3,4-oxadiazole
CID 4433437
2-[5-(2-Methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 862270
1-(4-Methyl-piperazin-1-yl)-2-(5-phenoxymethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 3160431
4-({[5-(2,3-Dihydro-1,4-benzodioxin-2-yl)-1,3,4-oxadiazol-2-yl]thio}acetyl)morpholine
CID 3239605
4-{2-[5-(2-Methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethyl}-morpholine
CID 656078
4-[2-[[5-[(2-Methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]thio]ethyl]morpholine;oxalic acid
CID 656079
N-cyclohexyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5090790
Ethyl 4-(2-{[5-(phenoxymethyl)-1,3,4-oxadiazol-2-YL]sulfanyl}acetyl)piperazine-1-carboxylate
CID 5214997
2-[5-(2-Methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 1134913
2-[[5-[(4-Methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1151509
2-[[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 4643175

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 4548507) is ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nnc(C3COc4ccccc4O3)o2)CC1.
What is the InChIKey of ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is XZVLUHLTACGHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-2-26-19(25)23-9-7-22(8-10-23)16(24)12-30-18-21-20-17(29-18)15-11-27-13-5-3-4-6-14(13)28-15/h3-6,15H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 4548507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).