3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate

C24H33N3O6S — CID 4923389

IUPAC3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C24H33N3O6S/c1-2-15-32-22(30)17-19-23(31)25-13-14-27(19)24(34)26-20(28)11-6-12-21(29)33-16-7-10-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H,25,31)(H,26,28,34)
InChIKeyCIGIMUZNOZFMDS-UHFFFAOYSA-N
MW491.61 g/mol
LogP1.88
Rot. Bonds12

About 3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate

3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate (PubChem CID 4923389) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate
PubChem CID4923389
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Name3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C24H33N3O6S/c1-2-15-32-22(30)17-19-23(31)25-13-14-27(19)24(34)26-20(28)11-6-12-21(29)33-16-7-10-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H,25,31)(H,26,28,34)
InChIKeyCIGIMUZNOZFMDS-UHFFFAOYSA-N
XLogP1.88
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 51.88
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

3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate
CID 4923424
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propan-2-yloxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923395
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
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-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954101
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933920
2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426988

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate?
The IUPAC name of 3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate (CID 4923389) is 3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate.
What is the SMILES notation for 3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate?
The canonical SMILES for 3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate is CCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate?
The InChIKey is CIGIMUZNOZFMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-2-15-32-22(30)17-19-23(31)25-13-14-27(19)24(34)26-20(28)11-6-12-21(29)33-16-7-10-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H,25,31)(H,26,28,34).
What are the key properties of 3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate?
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate has a molecular weight of 491.61 g/mol, XLogP of 1.88, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate is sourced from PubChem (CID 4923389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).