N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide

C24H24N4O3S — CID 145031072

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide
SMILESCN1CC(=O)N(CCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1=O
InChIInChI=1S/C24H24N4O3S/c1-27-14-23(30)28(15-22(27)29)11-10-16-4-6-17(7-5-16)24(31)26-20-13-18(8-9-19(20)25)21-3-2-12-32-21/h2-9,12-13H,10-11,14-15,25H2,1H3,(H,26,31)
InChIKeyWZAWPUVFUZYXGW-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.09
Rot. Bonds6

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide (PubChem CID 145031072) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide
PubChem CID145031072
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide
SMILESCN1CC(=O)N(CCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1=O
InChIInChI=1S/C24H24N4O3S/c1-27-14-23(30)28(15-22(27)29)11-10-16-4-6-17(7-5-16)24(31)26-20-13-18(8-9-19(20)25)21-3-2-12-32-21/h2-9,12-13H,10-11,14-15,25H2,1H3,(H,26,31)
InChIKeyWZAWPUVFUZYXGW-UHFFFAOYSA-N
XLogP3.09
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide (CID 145031072) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide is CN1CC(=O)N(CCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1=O.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide?
The InChIKey is WZAWPUVFUZYXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-27-14-23(30)28(15-22(27)29)11-10-16-4-6-17(7-5-16)24(31)26-20-13-18(8-9-19(20)25)21-3-2-12-32-21/h2-9,12-13H,10-11,14-15,25H2,1H3,(H,26,31).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide has a molecular weight of 448.55 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 145031072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).