2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide

C17H17N3O2S — CID 3160964

IUPAC2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide
SMILESCc1cccc(OCC(=O)Nc2c(C)ccc3nsnc23)c1C
InChIInChI=1S/C17H17N3O2S/c1-10-5-4-6-14(12(10)3)22-9-15(21)18-16-11(2)7-8-13-17(16)20-23-19-13/h4-8H,9H2,1-3H3,(H,18,21)
InChIKeyBAFYHGOUMNVHBA-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.63
Rot. Bonds4

About 2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide

2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide (PubChem CID 3160964) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide
PubChem CID3160964
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide
SMILESCc1cccc(OCC(=O)Nc2c(C)ccc3nsnc23)c1C
InChIInChI=1S/C17H17N3O2S/c1-10-5-4-6-14(12(10)3)22-9-15(21)18-16-11(2)7-8-13-17(16)20-23-19-13/h4-8H,9H2,1-3H3,(H,18,21)
InChIKeyBAFYHGOUMNVHBA-UHFFFAOYSA-N
XLogP3.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide (CID 3160964) is 2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide is Cc1cccc(OCC(=O)Nc2c(C)ccc3nsnc23)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide?
The InChIKey is BAFYHGOUMNVHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-10-5-4-6-14(12(10)3)22-9-15(21)18-16-11(2)7-8-13-17(16)20-23-19-13/h4-8H,9H2,1-3H3,(H,18,21).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide?
2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide has a molecular weight of 327.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide is sourced from PubChem (CID 3160964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).