ethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate

C23H30N2O5S — CID 3244948

IUPACethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSCc2nc(-c3ccc(OCC)cc3)oc2C)CC1
InChIInChI=1S/C23H30N2O5S/c1-4-28-19-8-6-17(7-9-19)22-24-20(16(3)30-22)14-31-15-21(26)25-12-10-18(11-13-25)23(27)29-5-2/h6-9,18H,4-5,10-15H2,1-3H3
InChIKeyLUQLVOHIPJSILH-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.08
Rot. Bonds9

About ethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 3244948) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is ethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID3244948
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Nameethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSCc2nc(-c3ccc(OCC)cc3)oc2C)CC1
InChIInChI=1S/C23H30N2O5S/c1-4-28-19-8-6-17(7-9-19)22-24-20(16(3)30-22)14-31-15-21(26)25-12-10-18(11-13-25)23(27)29-5-2/h6-9,18H,4-5,10-15H2,1-3H3
InChIKeyLUQLVOHIPJSILH-UHFFFAOYSA-N
XLogP4.08
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-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 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate (CID 3244948) is ethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSCc2nc(-c3ccc(OCC)cc3)oc2C)CC1.
What is the InChIKey of ethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is LUQLVOHIPJSILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-4-28-19-8-6-17(7-9-19)22-24-20(16(3)30-22)14-31-15-21(26)25-12-10-18(11-13-25)23(27)29-5-2/h6-9,18H,4-5,10-15H2,1-3H3.
What are the key properties of ethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 3244948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).