4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide

C26H26N4O3S — CID 2936905

IUPAC4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIInChI=1S/C26H26N4O3S/c1-33-20-10-8-19(9-11-20)27-26(34)29-15-12-28(13-16-29)14-17-30-24(31)21-6-2-4-18-5-3-7-22(23(18)21)25(30)32/h2-11H,12-17H2,1H3,(H,27,34)
InChIKeyZMCLGNWBDWVIJX-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.46
Rot. Bonds5

About 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide

4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 2936905) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID2936905
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIInChI=1S/C26H26N4O3S/c1-33-20-10-8-19(9-11-20)27-26(34)29-15-12-28(13-16-29)14-17-30-24(31)21-6-2-4-18-5-3-7-22(23(18)21)25(30)32/h2-11H,12-17H2,1H3,(H,27,34)
InChIKeyZMCLGNWBDWVIJX-UHFFFAOYSA-N
XLogP3.46
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide (CID 2936905) is 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.
What is the InChIKey of 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is ZMCLGNWBDWVIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-33-20-10-8-19(9-11-20)27-26(34)29-15-12-28(13-16-29)14-17-30-24(31)21-6-2-4-18-5-3-7-22(23(18)21)25(30)32/h2-11H,12-17H2,1H3,(H,27,34).
What are the key properties of 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 474.59 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2936905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).