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

C21H24FN3O5S — CID 4941144

IUPACoxolan-2-ylmethyl 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)OCC1CCCO1
InChIInChI=1S/C21H24FN3O5S/c22-15-6-3-14(4-7-15)5-8-18(26)24-21(31)25-10-9-23-20(28)17(25)12-19(27)30-13-16-2-1-11-29-16/h3-8,16-17H,1-2,9-13H2,(H,23,28)(H,24,26,31)
InChIKeySRWQWKOKNZPLTG-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.15
Rot. Bonds6

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

oxolan-2-ylmethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4941144) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4941144
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Nameoxolan-2-ylmethyl 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)OCC1CCCO1
InChIInChI=1S/C21H24FN3O5S/c22-15-6-3-14(4-7-15)5-8-18(26)24-21(31)25-10-9-23-20(28)17(25)12-19(27)30-13-16-2-1-11-29-16/h3-8,16-17H,1-2,9-13H2,(H,23,28)(H,24,26,31)
InChIKeySRWQWKOKNZPLTG-UHFFFAOYSA-N
XLogP1.15
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 oxolan-2-ylmethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of oxolan-2-ylmethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4941144) is oxolan-2-ylmethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for oxolan-2-ylmethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for oxolan-2-ylmethyl 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)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is SRWQWKOKNZPLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c22-15-6-3-14(4-7-15)5-8-18(26)24-21(31)25-10-9-23-20(28)17(25)12-19(27)30-13-16-2-1-11-29-16/h3-8,16-17H,1-2,9-13H2,(H,23,28)(H,24,26,31).
What are the key properties of oxolan-2-ylmethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
oxolan-2-ylmethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 449.50 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4941144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).