N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

C19H15BrN4O3S — CID 40983223

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C1CCC(=O)N1CC(=O)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C19H15BrN4O3S/c20-13-3-4-14-15(8-13)28-19(22-14)24(10-12-2-1-7-21-9-12)18(27)11-23-16(25)5-6-17(23)26/h1-4,7-9H,5-6,10-11H2
InChIKeyVEXBEVVVQHTLEI-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.14
Rot. Bonds5

About N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 40983223) has the molecular formula C19H15BrN4O3S and a molecular weight of 459.33 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID40983223
Molecular FormulaC19H15BrN4O3S
Molecular Weight459.33 g/mol
Exact Mass458.00
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C1CCC(=O)N1CC(=O)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C19H15BrN4O3S/c20-13-3-4-14-15(8-13)28-19(22-14)24(10-12-2-1-7-21-9-12)18(27)11-23-16(25)5-6-17(23)26/h1-4,7-9H,5-6,10-11H2
InChIKeyVEXBEVVVQHTLEI-UHFFFAOYSA-N
XLogP3.14
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.14
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-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967713
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 41343489
2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41108529
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
CID 43965962
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967725
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 40983465
N-(6-bromo-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 43967114
N-(6-bromo-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)imidazole-2-carboxamide
CID 43967721
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 40983232
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43967045
N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
CID 16821576
N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967388

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 40983223) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide is O=C1CCC(=O)N1CC(=O)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is VEXBEVVVQHTLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O3S/c20-13-3-4-14-15(8-13)28-19(22-14)24(10-12-2-1-7-21-9-12)18(27)11-23-16(25)5-6-17(23)26/h1-4,7-9H,5-6,10-11H2.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 459.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 40983223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).