2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

C20H27N3O5S — CID 4933397

IUPAC2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1
InChIInChI=1S/C20H27N3O5S/c1-14(2)12-17(24)22-20(29)23-9-8-21-19(26)16(23)13-18(25)28-11-10-27-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,21,26)(H,22,24,29)
InChIKeyGQRFLZBAJOLGIM-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.25
Rot. Bonds8

About 2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 4933397) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID4933397
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1
InChIInChI=1S/C20H27N3O5S/c1-14(2)12-17(24)22-20(29)23-9-8-21-19(26)16(23)13-18(25)28-11-10-27-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,21,26)(H,22,24,29)
InChIKeyGQRFLZBAJOLGIM-UHFFFAOYSA-N
XLogP1.25
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954101
2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933348
3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate
CID 4923424
2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17351093
methyl 2-[3-oxo-1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4953069
2-phenoxyethyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate
CID 6234147
2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942695
2-methoxyethyl 2-[1-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959396
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980
2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17074053
2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426988
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 4933397) is 2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CC(C)CC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is GQRFLZBAJOLGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-14(2)12-17(24)22-20(29)23-9-8-21-19(26)16(23)13-18(25)28-11-10-27-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,21,26)(H,22,24,29).
What are the key properties of 2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 421.52 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4933397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).