dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate

C28H43N3O4S — CID 17086481

IUPACdodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C28H43N3O4S/c1-2-3-4-5-6-7-8-9-10-14-21-35-26(33)22-24-27(34)29-19-20-31(24)28(36)30-25(32)18-17-23-15-12-11-13-16-23/h11-13,15-16,24H,2-10,14,17-22H2,1H3,(H,29,34)(H,30,32,36)
InChIKeyIQFHXGWTUZQFIT-UHFFFAOYSA-N
MW517.74 g/mol
LogP4.67
Rot. Bonds16

About dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate

dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate (PubChem CID 17086481) has the molecular formula C28H43N3O4S and a molecular weight of 517.74 g/mol. Its IUPAC name is dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
PubChem CID17086481
Molecular FormulaC28H43N3O4S
Molecular Weight517.74 g/mol
Exact Mass517.30
IUPAC Namedodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C28H43N3O4S/c1-2-3-4-5-6-7-8-9-10-14-21-35-26(33)22-24-27(34)29-19-20-31(24)28(36)30-25(32)18-17-23-15-12-11-13-16-23/h11-13,15-16,24H,2-10,14,17-22H2,1H3,(H,29,34)(H,30,32,36)
InChIKeyIQFHXGWTUZQFIT-UHFFFAOYSA-N
XLogP4.67
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.74
LogP ≤ 54.67
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

2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923389
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
2-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954101
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
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
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 17086522
decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094107
3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate
CID 4923424

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate (CID 17086481) is dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCc1ccccc1.
What is the InChIKey of dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate?
The InChIKey is IQFHXGWTUZQFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4S/c1-2-3-4-5-6-7-8-9-10-14-21-35-26(33)22-24-27(34)29-19-20-31(24)28(36)30-25(32)18-17-23-15-12-11-13-16-23/h11-13,15-16,24H,2-10,14,17-22H2,1H3,(H,29,34)(H,30,32,36).
What are the key properties of dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate?
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate has a molecular weight of 517.74 g/mol, XLogP of 4.67, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate is sourced from PubChem (CID 17086481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).