N,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide

C28H34N4OS — CID 10299165

IUPACN,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCN(CCc3cccs3)CC2)cc1
InChIInChI=1S/C28H34N4OS/c1-3-31(4-2)28(33)24-14-12-23(13-15-24)27(29-25-9-6-5-7-10-25)32-20-18-30(19-21-32)17-16-26-11-8-22-34-26/h5-15,22H,3-4,16-21H2,1-2H3/b29-27-
InChIKeyOWKANIJRHGBPCD-OHYPFYFLSA-N
MW474.67 g/mol
LogP5.17
Rot. Bonds8

About N,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide

N,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide (PubChem CID 10299165) has the molecular formula C28H34N4OS and a molecular weight of 474.67 g/mol. Its IUPAC name is N,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide
PubChem CID10299165
Molecular FormulaC28H34N4OS
Molecular Weight474.67 g/mol
Exact Mass474.25
IUPAC NameN,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCN(CCc3cccs3)CC2)cc1
InChIInChI=1S/C28H34N4OS/c1-3-31(4-2)28(33)24-14-12-23(13-15-24)27(29-25-9-6-5-7-10-25)32-20-18-30(19-21-32)17-16-26-11-8-22-34-26/h5-15,22H,3-4,16-21H2,1-2H3/b29-27-
InChIKeyOWKANIJRHGBPCD-OHYPFYFLSA-N
XLogP5.17
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide?
The IUPAC name of N,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide (CID 10299165) is N,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide is CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCN(CCc3cccs3)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide?
The InChIKey is OWKANIJRHGBPCD-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H34N4OS/c1-3-31(4-2)28(33)24-14-12-23(13-15-24)27(29-25-9-6-5-7-10-25)32-20-18-30(19-21-32)17-16-26-11-8-22-34-26/h5-15,22H,3-4,16-21H2,1-2H3/b29-27-.
What are the key properties of N,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide?
N,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide has a molecular weight of 474.67 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[N-phenyl-C-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]carbonimidoyl]benzamide is sourced from PubChem (CID 10299165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).