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

C22H26FN3O4S — CID 4946236

IUPACcyclohexyl 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)OC1CCCCC1
InChIInChI=1S/C22H26FN3O4S/c23-16-9-6-15(7-10-16)8-11-19(27)25-22(31)26-13-12-24-21(29)18(26)14-20(28)30-17-4-2-1-3-5-17/h6-11,17-18H,1-5,12-14H2,(H,24,29)(H,25,27,31)
InChIKeyMAAQCFJUUKHIOM-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.31
Rot. Bonds5

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

cyclohexyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4946236) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is cyclohexyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4946236
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Namecyclohexyl 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)OC1CCCCC1
InChIInChI=1S/C22H26FN3O4S/c23-16-9-6-15(7-10-16)8-11-19(27)25-22(31)26-13-12-24-21(29)18(26)14-20(28)30-17-4-2-1-3-5-17/h6-11,17-18H,1-5,12-14H2,(H,24,29)(H,25,27,31)
InChIKeyMAAQCFJUUKHIOM-UHFFFAOYSA-N
XLogP2.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.31
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 cyclohexyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of cyclohexyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4946236) is cyclohexyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for cyclohexyl 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)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is MAAQCFJUUKHIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c23-16-9-6-15(7-10-16)8-11-19(27)25-22(31)26-13-12-24-21(29)18(26)14-20(28)30-17-4-2-1-3-5-17/h6-11,17-18H,1-5,12-14H2,(H,24,29)(H,25,27,31).
What are the key properties of cyclohexyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
cyclohexyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 447.53 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4946236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).