ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate

C17H19ClN4O6S — CID 3518845

IUPACethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2nnc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C17H19ClN4O6S/c1-2-27-17(24)22-9-7-21(8-10-22)14(23)11-29(25,26)16-20-19-15(28-16)12-3-5-13(18)6-4-12/h3-6H,2,7-11H2,1H3
InChIKeyGHGKGBYUXFDYMV-UHFFFAOYSA-N
MW442.88 g/mol
LogP1.46
Rot. Bonds5

About ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate (PubChem CID 3518845) has the molecular formula C17H19ClN4O6S and a molecular weight of 442.88 g/mol. Its IUPAC name is ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
PubChem CID3518845
Molecular FormulaC17H19ClN4O6S
Molecular Weight442.88 g/mol
Exact Mass442.07
IUPAC Nameethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2nnc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C17H19ClN4O6S/c1-2-27-17(24)22-9-7-21(8-10-22)14(23)11-29(25,26)16-20-19-15(28-16)12-3-5-13(18)6-4-12/h3-6H,2,7-11H2,1H3
InChIKeyGHGKGBYUXFDYMV-UHFFFAOYSA-N
XLogP1.46
TPSA122.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-pyrrolidin-1-ylethanone
CID 5110109
ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
CID 3672631
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 5080102
ethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
CID 4656849
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
CID 4605622
1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
CID 4204393
ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate
CID 92662640
ethyl 4-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 2155722
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 4135331
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 3530849
ethyl 4-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 2155793
ethyl 4-[5-(4-fluorophenyl)-1,3,4-oxadiazole-2-carbonyl]piperazine-1-carboxylate
CID 110392654

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate (CID 3518845) is ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2nnc(-c3ccc(Cl)cc3)o2)CC1.
What is the InChIKey of ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate?
The InChIKey is GHGKGBYUXFDYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O6S/c1-2-27-17(24)22-9-7-21(8-10-22)14(23)11-29(25,26)16-20-19-15(28-16)12-3-5-13(18)6-4-12/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate has a molecular weight of 442.88 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3518845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).