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

C17H21N3O4S — CID 2979929

IUPACmethyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C17H21N3O4S/c1-24-15(22)11-13-16(23)18-9-10-20(13)17(25)19-14(21)8-7-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,18,23)(H,19,21,25)
InChIKeyJUEYNCHMRVHJQF-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.38
Rot. Bonds5

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

methyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate (PubChem CID 2979929) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
PubChem CID2979929
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Namemethyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C17H21N3O4S/c1-24-15(22)11-13-16(23)18-9-10-20(13)17(25)19-14(21)8-7-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,18,23)(H,19,21,25)
InChIKeyJUEYNCHMRVHJQF-UHFFFAOYSA-N
XLogP0.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate (CID 2979929) is methyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCc1ccccc1.
What is the InChIKey of methyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate?
The InChIKey is JUEYNCHMRVHJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-24-15(22)11-13-16(23)18-9-10-20(13)17(25)19-14(21)8-7-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,18,23)(H,19,21,25).
What are the key properties of methyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate?
methyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate has a molecular weight of 363.44 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate is sourced from PubChem (CID 2979929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).