N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide

C17H16BrN3O2S — CID 4247465

IUPACN-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide
SMILESCc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Br)c(C)c3)sc2n1
InChIInChI=1S/C17H16BrN3O2S/c1-9-7-12(4-5-13(9)18)20-14(22)8-21-17(23)15-10(2)6-11(3)19-16(15)24-21/h4-7H,8H2,1-3H3,(H,20,22)
InChIKeyOKZCTBBXICGXRB-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.78
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide

N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide (PubChem CID 4247465) has the molecular formula C17H16BrN3O2S and a molecular weight of 406.31 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide
PubChem CID4247465
Molecular FormulaC17H16BrN3O2S
Molecular Weight406.31 g/mol
Exact Mass405.01
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide
SMILESCc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Br)c(C)c3)sc2n1
InChIInChI=1S/C17H16BrN3O2S/c1-9-7-12(4-5-13(9)18)20-14(22)8-21-17(23)15-10(2)6-11(3)19-16(15)24-21/h4-7H,8H2,1-3H3,(H,20,22)
InChIKeyOKZCTBBXICGXRB-UHFFFAOYSA-N
XLogP3.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide (CID 4247465) is N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide is Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Br)c(C)c3)sc2n1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide?
The InChIKey is OKZCTBBXICGXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S/c1-9-7-12(4-5-13(9)18)20-14(22)8-21-17(23)15-10(2)6-11(3)19-16(15)24-21/h4-7H,8H2,1-3H3,(H,20,22).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide?
N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide has a molecular weight of 406.31 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide is sourced from PubChem (CID 4247465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).