[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

C23H24N4O2S2 — CID 2931091

IUPAC[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)CC1
InChIInChI=1S/C23H24N4O2S2/c1-26-12-14-27(15-13-26)23(30)31-16-19(28)24-22-25-20(17-8-4-2-5-9-17)21(29-22)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3,(H,24,25,28)
InChIKeyCVBNMIDSDMQHMS-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.21
Rot. Bonds5

About [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 2931091) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
PubChem CID2931091
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC Name[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)CC1
InChIInChI=1S/C23H24N4O2S2/c1-26-12-14-27(15-13-26)23(30)31-16-19(28)24-22-25-20(17-8-4-2-5-9-17)21(29-22)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3,(H,24,25,28)
InChIKeyCVBNMIDSDMQHMS-UHFFFAOYSA-N
XLogP4.21
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (CID 2931091) is [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)CC1.
What is the InChIKey of [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is CVBNMIDSDMQHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-26-12-14-27(15-13-26)23(30)31-16-19(28)24-22-25-20(17-8-4-2-5-9-17)21(29-22)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3,(H,24,25,28).
What are the key properties of [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 452.61 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 2931091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).