N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide

C20H26N2O5S — CID 55508032

IUPACN-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCCCCN(C(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H26N2O5S/c1-2-3-11-21(17-10-12-28(26,27)14-17)20(25)16-6-4-15(5-7-16)13-22-18(23)8-9-19(22)24/h4-7,17H,2-3,8-14H2,1H3
InChIKeyMOJWEBHLEPBVDR-UHFFFAOYSA-N
MW406.50 g/mol
LogP1.76
Rot. Bonds7

About N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide

N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 55508032) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound NameN-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID55508032
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC NameN-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCCCCN(C(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H26N2O5S/c1-2-3-11-21(17-10-12-28(26,27)14-17)20(25)16-6-4-15(5-7-16)13-22-18(23)8-9-19(22)24/h4-7,17H,2-3,8-14H2,1H3
InChIKeyMOJWEBHLEPBVDR-UHFFFAOYSA-N
XLogP1.76
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)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

N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
CID 18573555
4-(acetamidomethyl)-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 43030759
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide
CID 102566110
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-hydroxypyridine-3-carboxamide
CID 63858695
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7259974

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide (CID 55508032) is N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide is CCCCN(C(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is MOJWEBHLEPBVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-2-3-11-21(17-10-12-28(26,27)14-17)20(25)16-6-4-15(5-7-16)13-22-18(23)8-9-19(22)24/h4-7,17H,2-3,8-14H2,1H3.
What are the key properties of N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 406.50 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 55508032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).