2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C24H27N3O6S — CID 4933348

IUPAC2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccc(CC(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C24H27N3O6S/c1-31-18-9-7-17(8-10-18)15-21(28)26-24(34)27-12-11-25-23(30)20(27)16-22(29)33-14-13-32-19-5-3-2-4-6-19/h2-10,20H,11-16H2,1H3,(H,25,30)(H,26,28,34)
InChIKeyGKKOLMRKDBCPTI-UHFFFAOYSA-N
MW485.56 g/mol
LogP1.45
Rot. Bonds9

About 2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4933348) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4933348
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccc(CC(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C24H27N3O6S/c1-31-18-9-7-17(8-10-18)15-21(28)26-24(34)27-12-11-25-23(30)20(27)16-22(29)33-14-13-32-19-5-3-2-4-6-19/h2-10,20H,11-16H2,1H3,(H,25,30)(H,26,28,34)
InChIKeyGKKOLMRKDBCPTI-UHFFFAOYSA-N
XLogP1.45
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 51.45
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'}

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Related Compounds

2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426988
2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4933397
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
3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate
CID 4923424
methyl 2-[3-oxo-1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4953069
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980
propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 40684002
3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17080007
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923389
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4933348) is 2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is COc1ccc(CC(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1.
What is the InChIKey of 2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is GKKOLMRKDBCPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-31-18-9-7-17(8-10-18)15-21(28)26-24(34)27-12-11-25-23(30)20(27)16-22(29)33-14-13-32-19-5-3-2-4-6-19/h2-10,20H,11-16H2,1H3,(H,25,30)(H,26,28,34).
What are the key properties of 2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 485.56 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4933348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).