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

C19H24N4O5S — CID 18192531

IUPACethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3OCC)o2)CC1
InChIInChI=1S/C19H24N4O5S/c1-3-26-15-8-6-5-7-14(15)17-20-21-18(28-17)29-13-16(24)22-9-11-23(12-10-22)19(25)27-4-2/h5-8H,3-4,9-13H2,1-2H3
InChIKeyZYVGPPGFNBIXIW-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.53
Rot. Bonds7

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

ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 18192531) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID18192531
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Nameethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3OCC)o2)CC1
InChIInChI=1S/C19H24N4O5S/c1-3-26-15-8-6-5-7-14(15)17-20-21-18(28-17)29-13-16(24)22-9-11-23(12-10-22)19(25)27-4-2/h5-8H,3-4,9-13H2,1-2H3
InChIKeyZYVGPPGFNBIXIW-UHFFFAOYSA-N
XLogP2.53
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 18192531) is ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3OCC)o2)CC1.
What is the InChIKey of ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is ZYVGPPGFNBIXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-3-26-15-8-6-5-7-14(15)17-20-21-18(28-17)29-13-16(24)22-9-11-23(12-10-22)19(25)27-4-2/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 18192531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).