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

C22H16BrN3O3S — CID 41108529

IUPAC2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C22H16BrN3O3S/c23-16-4-5-17-20(10-16)30-22(25-17)26(12-15-2-1-7-24-11-15)21(27)9-14-3-6-18-19(8-14)29-13-28-18/h1-8,10-11H,9,12-13H2
InChIKeyVLXBLUMTATWWJO-UHFFFAOYSA-N
MW482.36 g/mol
LogP4.96
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41108529) has the molecular formula C22H16BrN3O3S and a molecular weight of 482.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID41108529
Molecular FormulaC22H16BrN3O3S
Molecular Weight482.36 g/mol
Exact Mass481.01
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C22H16BrN3O3S/c23-16-4-5-17-20(10-16)30-22(25-17)26(12-15-2-1-7-24-11-15)21(27)9-14-3-6-18-19(8-14)29-13-28-18/h1-8,10-11H,9,12-13H2
InChIKeyVLXBLUMTATWWJO-UHFFFAOYSA-N
XLogP4.96
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 40983223
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41108386
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-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967725
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967247
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)-1,3-benzothiazole-6-carboxamide
CID 40983232
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(pyridin-3-ylmethyl)acetamide
CID 16849709
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)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43967045
N-(6-bromo-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)naphthalene-2-carboxamide
CID 40983231
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319050

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 41108529) is 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is O=C(Cc1ccc2c(c1)OCO2)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is VLXBLUMTATWWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O3S/c23-16-4-5-17-20(10-16)30-22(25-17)26(12-15-2-1-7-24-11-15)21(27)9-14-3-6-18-19(8-14)29-13-28-18/h1-8,10-11H,9,12-13H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 482.36 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41108529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).