ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate

C18H23N3O6S — CID 26824250

IUPACethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)CC1
InChIInChI=1S/C18H23N3O6S/c1-3-27-18(24)20-10-8-19(9-11-20)17(23)14-4-6-15(7-5-14)21-16(22)13(2)12-28(21,25)26/h4-7,13H,3,8-12H2,1-2H3/t13-/m0/s1
InChIKeyYLSGAOAUNWRSKR-ZDUSSCGKSA-N
MW409.46 g/mol
LogP0.91
Rot. Bonds3

About ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 26824250) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate
PubChem CID26824250
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Nameethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)CC1
InChIInChI=1S/C18H23N3O6S/c1-3-27-18(24)20-10-8-19(9-11-20)17(23)14-4-6-15(7-5-14)21-16(22)13(2)12-28(21,25)26/h4-7,13H,3,8-12H2,1-2H3/t13-/m0/s1
InChIKeyYLSGAOAUNWRSKR-ZDUSSCGKSA-N
XLogP0.91
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-methyl-1,1-dioxo-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2-thiazolidin-3-one
CID 20996614
ethyl 4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]piperidine-1-carboxylate
CID 42349867
1-[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperidine-4-carboxamide
CID 26824225
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
N-butyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21006908
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-[4-(2-oxoimidazolidin-1-yl)benzoyl]piperazine-1-carboxylate
CID 51298973
ethyl 4-[4-(dimethylamino)benzoyl]piperazine-1-carboxylate
CID 35508651
ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate
CID 78791438
N-benzyl-N-ethyl-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26824199
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
ethyl 4-[4-(methoxymethyl)benzoyl]piperazine-1-carboxylate
CID 9173331

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate (CID 26824250) is ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is YLSGAOAUNWRSKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-3-27-18(24)20-10-8-19(9-11-20)17(23)14-4-6-15(7-5-14)21-16(22)13(2)12-28(21,25)26/h4-7,13H,3,8-12H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 26824250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).