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

C18H22N4O5S — CID 5214997

IUPACethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(COc3ccccc3)o2)CC1
InChIInChI=1S/C18H22N4O5S/c1-2-25-18(24)22-10-8-21(9-11-22)16(23)13-28-17-20-19-15(27-17)12-26-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeySXNDKSAUNNXFHV-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.04
Rot. Bonds7

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

ethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 5214997) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID5214997
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Nameethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(COc3ccccc3)o2)CC1
InChIInChI=1S/C18H22N4O5S/c1-2-25-18(24)22-10-8-21(9-11-22)16(23)13-28-17-20-19-15(27-17)12-26-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeySXNDKSAUNNXFHV-UHFFFAOYSA-N
XLogP2.04
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 5214997) is ethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nnc(COc3ccccc3)o2)CC1.
What is the InChIKey of ethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is SXNDKSAUNNXFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-2-25-18(24)22-10-8-21(9-11-22)16(23)13-28-17-20-19-15(27-17)12-26-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3.
What are the key properties of ethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 2.04, 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-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 5214997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).