2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C24H27N3O5S — CID 4957743

IUPAC2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOc1cccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)c1
InChIInChI=1S/C24H27N3O5S/c1-2-31-19-10-6-9-18(15-19)22(29)26-24(33)27-13-12-25-23(30)20(27)16-21(28)32-14-11-17-7-4-3-5-8-17/h3-10,15,20H,2,11-14,16H2,1H3,(H,25,30)(H,26,29,33)
InChIKeyNFFORLVMCLYGLP-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.08
Rot. Bonds8

About 2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4957743) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4957743
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOc1cccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)c1
InChIInChI=1S/C24H27N3O5S/c1-2-31-19-10-6-9-18(15-19)22(29)26-24(33)27-13-12-25-23(30)20(27)16-21(28)32-14-11-17-7-4-3-5-8-17/h3-10,15,20H,2,11-14,16H2,1H3,(H,25,30)(H,26,29,33)
InChIKeyNFFORLVMCLYGLP-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenylethyl 2-[(2S)-1-(3-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9294257
ethyl 2-[1-[(3-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957091
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980
2-phenylethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926961
3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791820
2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17343115
2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17074053
2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4956149
2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17142764
2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17140682
decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17140694
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4957743) is 2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCOc1cccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)c1.
What is the InChIKey of 2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is NFFORLVMCLYGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-2-31-19-10-6-9-18(15-19)22(29)26-24(33)27-13-12-25-23(30)20(27)16-21(28)32-14-11-17-7-4-3-5-8-17/h3-10,15,20H,2,11-14,16H2,1H3,(H,25,30)(H,26,29,33).
What are the key properties of 2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 469.56 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4957743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).