1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone

C33H34N2O2P2S — CID 21023284

IUPAC1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone
SMILESC=P(CC(=O)N1CCN(C(=O)CP(=S)(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N2O2P2S/c1-38(28-14-6-2-7-15-28,29-16-8-3-9-17-29)26-32(36)34-22-24-35(25-23-34)33(37)27-39(40,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-21H,1,22-27H2
InChIKeyQJXAEBZRYQUEMY-UHFFFAOYSA-N
MW584.66 g/mol
LogP3.89
Rot. Bonds8

About 1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone

1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone (PubChem CID 21023284) has the molecular formula C33H34N2O2P2S and a molecular weight of 584.66 g/mol. Its IUPAC name is 1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone
PubChem CID21023284
Molecular FormulaC33H34N2O2P2S
Molecular Weight584.66 g/mol
Exact Mass584.18
IUPAC Name1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone
SMILESC=P(CC(=O)N1CCN(C(=O)CP(=S)(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N2O2P2S/c1-38(28-14-6-2-7-15-28,29-16-8-3-9-17-29)26-32(36)34-22-24-35(25-23-34)33(37)27-39(40,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-21H,1,22-27H2
InChIKeyQJXAEBZRYQUEMY-UHFFFAOYSA-N
XLogP3.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone 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 1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone?
The IUPAC name of 1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone (CID 21023284) is 1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone.
What is the SMILES notation for 1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone?
The canonical SMILES for 1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone is C=P(CC(=O)N1CCN(C(=O)CP(=S)(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone?
The InChIKey is QJXAEBZRYQUEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2P2S/c1-38(28-14-6-2-7-15-28,29-16-8-3-9-17-29)26-32(36)34-22-24-35(25-23-34)33(37)27-39(40,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-21H,1,22-27H2.
What are the key properties of 1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone?
1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone has a molecular weight of 584.66 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-diphenylphosphinothioylacetyl)piperazin-1-yl]-2-[methylidene(diphenyl)-λ5-phosphanyl]ethanone is sourced from PubChem (CID 21023284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).