propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

C19H22FN3O4S — CID 4929621

IUPACpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O4S/c1-2-11-27-17(25)12-15-18(26)21-9-10-23(15)19(28)22-16(24)8-5-13-3-6-14(20)7-4-13/h3-8,15H,2,9-12H2,1H3,(H,21,26)(H,22,24,28)
InChIKeyUKAJAIFBPUCSBL-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.38
Rot. Bonds6

About propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4929621) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4929621
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Namepropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O4S/c1-2-11-27-17(25)12-15-18(26)21-9-10-23(15)19(28)22-16(24)8-5-13-3-6-14(20)7-4-13/h3-8,15H,2,9-12H2,1H3,(H,21,26)(H,22,24,28)
InChIKeyUKAJAIFBPUCSBL-UHFFFAOYSA-N
XLogP1.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-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 propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4929621) is propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is UKAJAIFBPUCSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-2-11-27-17(25)12-15-18(26)21-9-10-23(15)19(28)22-16(24)8-5-13-3-6-14(20)7-4-13/h3-8,15H,2,9-12H2,1H3,(H,21,26)(H,22,24,28).
What are the key properties of propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 407.47 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4929621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).