benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C21H20FN3O4S — CID 4927872

IUPACbenzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C21H20FN3O4S/c22-16-8-6-15(7-9-16)19(27)24-21(30)25-11-10-23-20(28)17(25)12-18(26)29-13-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,23,28)(H,24,27,30)
InChIKeyWDGCMISWINRFST-UHFFFAOYSA-N
MW429.47 g/mol
LogP1.77
Rot. Bonds5

About benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4927872) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4927872
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Namebenzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C21H20FN3O4S/c22-16-8-6-15(7-9-16)19(27)24-21(30)25-11-10-23-20(28)17(25)12-18(26)29-13-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,23,28)(H,24,27,30)
InChIKeyWDGCMISWINRFST-UHFFFAOYSA-N
XLogP1.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 2-[1-[(4-fluorobenzoyl)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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4927872) is benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is O=C(CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is WDGCMISWINRFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c22-16-8-6-15(7-9-16)19(27)24-21(30)25-11-10-23-20(28)17(25)12-18(26)29-13-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,23,28)(H,24,27,30).
What are the key properties of benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 429.47 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4927872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).