ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate

C25H43N3O6S — CID 17086522

IUPACethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCC
InChIInChI=1S/C25H43N3O6S/c1-3-5-6-7-8-9-10-11-12-13-18-34-23(31)19-20-24(32)26-16-17-28(20)25(35)27-21(29)14-15-22(30)33-4-2/h20H,3-19H2,1-2H3,(H,26,32)(H,27,29,35)
InChIKeyOLMXHIZKQSCOPH-UHFFFAOYSA-N
MW513.70 g/mol
LogP3.39
Rot. Bonds17

About ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate

ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate (PubChem CID 17086522) has the molecular formula C25H43N3O6S and a molecular weight of 513.70 g/mol. Its IUPAC name is ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
PubChem CID17086522
Molecular FormulaC25H43N3O6S
Molecular Weight513.70 g/mol
Exact Mass513.29
IUPAC Nameethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCC
InChIInChI=1S/C25H43N3O6S/c1-3-5-6-7-8-9-10-11-12-13-18-34-23(31)19-20-24(32)26-16-17-28(20)25(35)27-21(29)14-15-22(30)33-4-2/h20H,3-19H2,1-2H3,(H,26,32)(H,27,29,35)
InChIKeyOLMXHIZKQSCOPH-UHFFFAOYSA-N
XLogP3.39
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481
pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54786823
2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 42426992
ethyl 4-oxo-4-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]butanoate
CID 42427005
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17094120
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
decyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094121
dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086495

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate (CID 17086522) is ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate?
The InChIKey is OLMXHIZKQSCOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O6S/c1-3-5-6-7-8-9-10-11-12-13-18-34-23(31)19-20-24(32)26-16-17-28(20)25(35)27-21(29)14-15-22(30)33-4-2/h20H,3-19H2,1-2H3,(H,26,32)(H,27,29,35).
What are the key properties of ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate?
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate has a molecular weight of 513.70 g/mol, XLogP of 3.39, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate is sourced from PubChem (CID 17086522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).