N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

C23H21BrN4O3S — CID 23972954

IUPACN-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)N(Cc1ccccc1)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C23H21BrN4O3S/c1-26-12-11-25-23(26)32-15-21(30)27(14-16-5-3-2-4-6-16)19-13-20(29)28(22(19)31)18-9-7-17(24)8-10-18/h2-12,19H,13-15H2,1H3
InChIKeyPJDWVODDDQCPPK-UHFFFAOYSA-N
MW513.42 g/mol
LogP3.64
Rot. Bonds7

About N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 23972954) has the molecular formula C23H21BrN4O3S and a molecular weight of 513.42 g/mol. Its IUPAC name is N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID23972954
Molecular FormulaC23H21BrN4O3S
Molecular Weight513.42 g/mol
Exact Mass512.05
IUPAC NameN-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)N(Cc1ccccc1)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C23H21BrN4O3S/c1-26-12-11-25-23(26)32-15-21(30)27(14-16-5-3-2-4-6-16)19-13-20(29)28(22(19)31)18-9-7-17(24)8-10-18/h2-12,19H,13-15H2,1H3
InChIKeyPJDWVODDDQCPPK-UHFFFAOYSA-N
XLogP3.64
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 23972954) is N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cn1ccnc1SCC(=O)N(Cc1ccccc1)C1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is PJDWVODDDQCPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O3S/c1-26-12-11-25-23(26)32-15-21(30)27(14-16-5-3-2-4-6-16)19-13-20(29)28(22(19)31)18-9-7-17(24)8-10-18/h2-12,19H,13-15H2,1H3.
What are the key properties of N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 513.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 23972954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).