N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide

C17H16N4O4S — CID 7567738

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
SMILESCc1cc(C)c2nc(NC(=O)COc3ccc(C)nc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C17H16N4O4S/c1-9-6-10(2)15-13(7-9)26-17(20-15)19-14(22)8-25-12-5-4-11(3)18-16(12)21(23)24/h4-7H,8H2,1-3H3,(H,19,20,22)
InChIKeyVKBUCCFMHXILDF-UHFFFAOYSA-N
MW372.41 g/mol
LogP3.54
Rot. Bonds5

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide (PubChem CID 7567738) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
PubChem CID7567738
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
SMILESCc1cc(C)c2nc(NC(=O)COc3ccc(C)nc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C17H16N4O4S/c1-9-6-10(2)15-13(7-9)26-17(20-15)19-14(22)8-25-12-5-4-11(3)18-16(12)21(23)24/h4-7H,8H2,1-3H3,(H,19,20,22)
InChIKeyVKBUCCFMHXILDF-UHFFFAOYSA-N
XLogP3.54
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromo-4-methylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 19214317
N-(2,5-dimethylphenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 4788672
2-(4-acetyl-2-methoxyphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 40600944
2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17177238
2-(4-bromo-2-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 19214321
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7494672
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7549250
2-(2,4-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836392
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-(2,4,5-trichlorophenyl)acetamide
CID 4587350
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17110805
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 19214311
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 7926935

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide (CID 7567738) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide is Cc1cc(C)c2nc(NC(=O)COc3ccc(C)nc3[N+](=O)[O-])sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide?
The InChIKey is VKBUCCFMHXILDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-9-6-10(2)15-13(7-9)26-17(20-15)19-14(22)8-25-12-5-4-11(3)18-16(12)21(23)24/h4-7H,8H2,1-3H3,(H,19,20,22).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide has a molecular weight of 372.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide is sourced from PubChem (CID 7567738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).