4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide

C25H27N3O3S — CID 50846335

IUPAC4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide
SMILESCSc1ccc(CNC(=O)c2ccc(N3C(=O)C=C(N4CCC(C)CC4)C3=O)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-17-11-13-27(14-12-17)22-15-23(29)28(25(22)31)20-7-5-19(6-8-20)24(30)26-16-18-3-9-21(32-2)10-4-18/h3-10,15,17H,11-14,16H2,1-2H3,(H,26,30)
InChIKeyGNVQULJUBPPVBJ-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.83
Rot. Bonds6

About 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide

4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide (PubChem CID 50846335) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide
PubChem CID50846335
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide
SMILESCSc1ccc(CNC(=O)c2ccc(N3C(=O)C=C(N4CCC(C)CC4)C3=O)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-17-11-13-27(14-12-17)22-15-23(29)28(25(22)31)20-7-5-19(6-8-20)24(30)26-16-18-3-9-21(32-2)10-4-18/h3-10,15,17H,11-14,16H2,1-2H3,(H,26,30)
InChIKeyGNVQULJUBPPVBJ-UHFFFAOYSA-N
XLogP3.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide
CID 50845693
N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide
CID 50846272
4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]benzamide
CID 95053000
N-[(4-methylsulfanylphenyl)methyl]-4-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide
CID 50848410
N-[(4-methylphenyl)methyl]-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044864
N-benzyl-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43918767
4-acetamido-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 60574288
4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 78889639
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 7405591
N-[(4-methylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110784452
4-(dimethylamino)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]benzamide
CID 55846067
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180379

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide?
The IUPAC name of 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide (CID 50846335) is 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide?
The canonical SMILES for 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide is CSc1ccc(CNC(=O)c2ccc(N3C(=O)C=C(N4CCC(C)CC4)C3=O)cc2)cc1.
What is the InChIKey of 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide?
The InChIKey is GNVQULJUBPPVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-17-11-13-27(14-12-17)22-15-23(29)28(25(22)31)20-7-5-19(6-8-20)24(30)26-16-18-3-9-21(32-2)10-4-18/h3-10,15,17H,11-14,16H2,1-2H3,(H,26,30).
What are the key properties of 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide?
4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide has a molecular weight of 449.58 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide is sourced from PubChem (CID 50846335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).