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

C19H24N4O8S — CID 3672631

IUPACethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2nnc(-c3cc(OC)ccc3OC)o2)CC1
InChIInChI=1S/C19H24N4O8S/c1-4-30-19(25)23-9-7-22(8-10-23)16(24)12-32(26,27)18-21-20-17(31-18)14-11-13(28-2)5-6-15(14)29-3/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyRGJSTAFSTWEIEB-UHFFFAOYSA-N
MW468.49 g/mol
LogP0.83
Rot. Bonds7

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

ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate (PubChem CID 3672631) has the molecular formula C19H24N4O8S and a molecular weight of 468.49 g/mol. Its IUPAC name is ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
PubChem CID3672631
Molecular FormulaC19H24N4O8S
Molecular Weight468.49 g/mol
Exact Mass468.13
IUPAC Nameethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2nnc(-c3cc(OC)ccc3OC)o2)CC1
InChIInChI=1S/C19H24N4O8S/c1-4-30-19(25)23-9-7-22(8-10-23)16(24)12-32(26,27)18-21-20-17(31-18)14-11-13(28-2)5-6-15(14)29-3/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyRGJSTAFSTWEIEB-UHFFFAOYSA-N
XLogP0.83
TPSA141.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
CID 3518845
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 5207611
diethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5057981
ethyl 2-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3672645
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 4135331
ethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
CID 4656849
1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
CID 3493051
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 3530849
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
CID 4605622
ethyl 4-[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 3239774
ethyl 4-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 26521926
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4170723

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate (CID 3672631) is ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2nnc(-c3cc(OC)ccc3OC)o2)CC1.
What is the InChIKey of ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate?
The InChIKey is RGJSTAFSTWEIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O8S/c1-4-30-19(25)23-9-7-22(8-10-23)16(24)12-32(26,27)18-21-20-17(31-18)14-11-13(28-2)5-6-15(14)29-3/h5-6,11H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate has a molecular weight of 468.49 g/mol, XLogP of 0.83, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3672631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).