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

C23H22FN3O4S — CID 4927867

IUPACbenzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(C=Cc1ccc(F)cc1)NC(=S)N1CCNC(=O)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C23H22FN3O4S/c24-18-9-6-16(7-10-18)8-11-20(28)26-23(32)27-13-12-25-22(30)19(27)14-21(29)31-15-17-4-2-1-3-5-17/h1-11,19H,12-15H2,(H,25,30)(H,26,28,32)
InChIKeyUTCGOORUFXYTPP-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.17
Rot. Bonds6

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

benzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4927867) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is benzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4927867
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Namebenzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(C=Cc1ccc(F)cc1)NC(=S)N1CCNC(=O)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C23H22FN3O4S/c24-18-9-6-16(7-10-18)8-11-20(28)26-23(32)27-13-12-25-22(30)19(27)14-21(29)31-15-17-4-2-1-3-5-17/h1-11,19H,12-15H2,(H,25,30)(H,26,28,32)
InChIKeyUTCGOORUFXYTPP-UHFFFAOYSA-N
XLogP2.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.17
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of benzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4927867) is benzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for benzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is O=C(C=Cc1ccc(F)cc1)NC(=S)N1CCNC(=O)C1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is UTCGOORUFXYTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c24-18-9-6-16(7-10-18)8-11-20(28)26-23(32)27-13-12-25-22(30)19(27)14-21(29)31-15-17-4-2-1-3-5-17/h1-11,19H,12-15H2,(H,25,30)(H,26,28,32).
What are the key properties of benzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
benzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 455.51 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4927867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).