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

C20H24FN3O4S — CID 3240987

IUPACethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCc2nc(-c3ccccc3F)oc2C)CC1
InChIInChI=1S/C20H24FN3O4S/c1-3-27-20(26)24-10-8-23(9-11-24)18(25)13-29-12-17-14(2)28-19(22-17)15-6-4-5-7-16(15)21/h4-7H,3,8-13H2,1-2H3
InChIKeyKXFQCNGZZHQGDR-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.32
Rot. Bonds6

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

ethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 3240987) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID3240987
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Nameethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCc2nc(-c3ccccc3F)oc2C)CC1
InChIInChI=1S/C20H24FN3O4S/c1-3-27-20(26)24-10-8-23(9-11-24)18(25)13-29-12-17-14(2)28-19(22-17)15-6-4-5-7-16(15)21/h4-7H,3,8-13H2,1-2H3
InChIKeyKXFQCNGZZHQGDR-UHFFFAOYSA-N
XLogP3.32
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]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-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate (CID 3240987) is ethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSCc2nc(-c3ccccc3F)oc2C)CC1.
What is the InChIKey of ethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is KXFQCNGZZHQGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c1-3-27-20(26)24-10-8-23(9-11-24)18(25)13-29-12-17-14(2)28-19(22-17)15-6-4-5-7-16(15)21/h4-7H,3,8-13H2,1-2H3.
What are the key properties of ethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3240987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).