2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

C21H29N3O4S — CID 4954130

IUPAC2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCc1ccccc1
InChIInChI=1S/C21H29N3O4S/c1-2-3-5-10-18(25)23-21(29)24-13-12-22-20(27)17(24)15-19(26)28-14-11-16-8-6-4-7-9-16/h4,6-9,17H,2-3,5,10-15H2,1H3,(H,22,27)(H,23,25,29)
InChIKeyUIOIGYXYJZDWQD-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.94
Rot. Bonds9

About 2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 4954130) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID4954130
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCc1ccccc1
InChIInChI=1S/C21H29N3O4S/c1-2-3-5-10-18(25)23-21(29)24-13-12-22-20(27)17(24)15-19(26)28-14-11-16-8-6-4-7-9-16/h4,6-9,17H,2-3,5,10-15H2,1H3,(H,22,27)(H,23,25,29)
InChIKeyUIOIGYXYJZDWQD-UHFFFAOYSA-N
XLogP1.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481
2-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954101
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923389
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
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate
CID 4923424
ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate
CID 6235086
2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426988
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propan-2-yloxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923395

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 4954130) is 2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CCCCCC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is UIOIGYXYJZDWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-2-3-5-10-18(25)23-21(29)24-13-12-22-20(27)17(24)15-19(26)28-14-11-16-8-6-4-7-9-16/h4,6-9,17H,2-3,5,10-15H2,1H3,(H,22,27)(H,23,25,29).
What are the key properties of 2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 419.55 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4954130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).