ethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate

C12H19N3O4S — CID 107435028

IUPACethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C1CNC(=O)CN1
InChIInChI=1S/C12H19N3O4S/c1-2-19-12(18)9-7-20-4-3-15(9)11(17)8-5-14-10(16)6-13-8/h8-9,13H,2-7H2,1H3,(H,14,16)
InChIKeyKPPIRHNQFGUSBE-UHFFFAOYSA-N
MW301.37 g/mol
LogP-1.42
Rot. Bonds3

About ethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate

ethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate (PubChem CID 107435028) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate
PubChem CID107435028
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Nameethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C1CNC(=O)CN1
InChIInChI=1S/C12H19N3O4S/c1-2-19-12(18)9-7-20-4-3-15(9)11(17)8-5-14-10(16)6-13-8/h8-9,13H,2-7H2,1H3,(H,14,16)
InChIKeyKPPIRHNQFGUSBE-UHFFFAOYSA-N
XLogP-1.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-ethylsulfonylthiomorpholine-4-carbonyl)piperazin-2-one
CID 107436946
ethyl 4-[(2R)-piperidine-2-carbonyl]thiomorpholine-3-carboxylate
CID 104913277
ethyl 4-(4-methylpiperidine-2-carbonyl)thiomorpholine-3-carboxylate
CID 114423337
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate
CID 115426380
ethyl (4S)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 154574796
ethyl 4-(2-aminocyclohexanecarbonyl)thiomorpholine-3-carboxylate
CID 64824562
ethyl 4-(2-ethoxyacetyl)thiomorpholine-3-carboxylate
CID 60737192
ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate
CID 76895081
ethyl 4-[(2S)-2-amino-3,3-dimethylbutanoyl]thiomorpholine-3-carboxylate
CID 61165038
ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate
CID 55110480

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate (CID 107435028) is ethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)C1CNC(=O)CN1.
What is the InChIKey of ethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate?
The InChIKey is KPPIRHNQFGUSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-2-19-12(18)9-7-20-4-3-15(9)11(17)8-5-14-10(16)6-13-8/h8-9,13H,2-7H2,1H3,(H,14,16).
What are the key properties of ethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate?
ethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate has a molecular weight of 301.37 g/mol, XLogP of -1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-oxopiperazine-2-carbonyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 107435028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).