N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C26H21N3O4S — CID 41110227

IUPACN-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1
InChIInChI=1S/C26H21N3O4S/c1-33-20-10-11-21-22(15-20)34-26(27-21)28(16-17-6-3-2-4-7-17)25(32)18-8-5-9-19(14-18)29-23(30)12-13-24(29)31/h2-11,14-15H,12-13,16H2,1H3
InChIKeySTKHNNIAHMPOLC-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.81
Rot. Bonds6

About N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41110227) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID41110227
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC NameN-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1
InChIInChI=1S/C26H21N3O4S/c1-33-20-10-11-21-22(15-20)34-26(27-21)28(16-17-6-3-2-4-7-17)25(32)18-8-5-9-19(14-18)29-23(30)12-13-24(29)31/h2-11,14-15H,12-13,16H2,1H3
InChIKeySTKHNNIAHMPOLC-UHFFFAOYSA-N
XLogP4.81
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41110161
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41115404
N-benzyl-3-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110197
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41110261
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 18587392
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55380665
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41110232
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30706513
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-1-phenylpyridazine-3-carboxamide
CID 52572283
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41110756
N-benzyl-6-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 134016037
3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137772

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 41110227) is N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1ccc2nc(N(Cc3ccccc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1.
What is the InChIKey of N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is STKHNNIAHMPOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-33-20-10-11-21-22(15-20)34-26(27-21)28(16-17-6-3-2-4-7-17)25(32)18-8-5-9-19(14-18)29-23(30)12-13-24(29)31/h2-11,14-15H,12-13,16H2,1H3.
What are the key properties of N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 471.54 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41110227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).