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

C24H27N3O5S — CID 42426988

IUPAC2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccc(CC(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C24H27N3O5S/c1-31-19-9-7-18(8-10-19)15-21(28)26-24(33)27-13-12-25-23(30)20(27)16-22(29)32-14-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3,(H,25,30)(H,26,28,33)/t20-/m1/s1
InChIKeyTZDRQUFMRMWYEF-HXUWFJFHSA-N
MW469.56 g/mol
LogP1.62
Rot. Bonds8

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

2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 42426988) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID42426988
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccc(CC(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C24H27N3O5S/c1-31-19-9-7-18(8-10-19)15-21(28)26-24(33)27-13-12-25-23(30)20(27)16-22(29)32-14-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3,(H,25,30)(H,26,28,33)/t20-/m1/s1
InChIKeyTZDRQUFMRMWYEF-HXUWFJFHSA-N
XLogP1.62
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933348
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
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
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
2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947662
2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 54787821
2-phenylethyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4947676
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-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 42426988) is 2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is COc1ccc(CC(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is TZDRQUFMRMWYEF-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-31-19-9-7-18(8-10-19)15-21(28)26-24(33)27-13-12-25-23(30)20(27)16-22(29)32-14-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3,(H,25,30)(H,26,28,33)/t20-/m1/s1.
What are the key properties of 2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 469.56 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 42426988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).