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

C17H18FN3O4S — CID 4927034

IUPACmethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4S/c1-25-15(23)10-13-16(24)19-8-9-21(13)17(26)20-14(22)7-4-11-2-5-12(18)6-3-11/h2-7,13H,8-10H2,1H3,(H,19,24)(H,20,22,26)
InChIKeyJJVAAOQDTGIBEK-UHFFFAOYSA-N
MW379.41 g/mol
LogP0.60
Rot. Bonds4

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

methyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4927034) has the molecular formula C17H18FN3O4S and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4927034
Molecular FormulaC17H18FN3O4S
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Namemethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4S/c1-25-15(23)10-13-16(24)19-8-9-21(13)17(26)20-14(22)7-4-11-2-5-12(18)6-3-11/h2-7,13H,8-10H2,1H3,(H,19,24)(H,20,22,26)
InChIKeyJJVAAOQDTGIBEK-UHFFFAOYSA-N
XLogP0.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 50.60
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 methyl 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 methyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4927034) is methyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of methyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is JJVAAOQDTGIBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S/c1-25-15(23)10-13-16(24)19-8-9-21(13)17(26)20-14(22)7-4-11-2-5-12(18)6-3-11/h2-7,13H,8-10H2,1H3,(H,19,24)(H,20,22,26).
What are the key properties of methyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 379.41 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4927034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).