2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide

C26H22N6O4S — CID 57398280

IUPAC2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide
SMILESO=C(Cn1cc(COc2cccc(NC(=O)Cn3sc4ccccc4c3=O)c2)nn1)Nc1ccccc1
InChIInChI=1S/C26H22N6O4S/c33-24(27-18-7-2-1-3-8-18)15-31-14-20(29-30-31)17-36-21-10-6-9-19(13-21)28-25(34)16-32-26(35)22-11-4-5-12-23(22)37-32/h1-14H,15-17H2,(H,27,33)(H,28,34)
InChIKeyONRFFTZCVKCXHJ-UHFFFAOYSA-N
MW514.57 g/mol
LogP3.51
Rot. Bonds9

About 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide

2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide (PubChem CID 57398280) has the molecular formula C26H22N6O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide
PubChem CID57398280
Molecular FormulaC26H22N6O4S
Molecular Weight514.57 g/mol
Exact Mass514.14
IUPAC Name2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide
SMILESO=C(Cn1cc(COc2cccc(NC(=O)Cn3sc4ccccc4c3=O)c2)nn1)Nc1ccccc1
InChIInChI=1S/C26H22N6O4S/c33-24(27-18-7-2-1-3-8-18)15-31-14-20(29-30-31)17-36-21-10-6-9-19(13-21)28-25(34)16-32-26(35)22-11-4-5-12-23(22)37-32/h1-14H,15-17H2,(H,27,33)(H,28,34)
InChIKeyONRFFTZCVKCXHJ-UHFFFAOYSA-N
XLogP3.51
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide (CID 57398280) is 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide is O=C(Cn1cc(COc2cccc(NC(=O)Cn3sc4ccccc4c3=O)c2)nn1)Nc1ccccc1.
What is the InChIKey of 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide?
The InChIKey is ONRFFTZCVKCXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4S/c33-24(27-18-7-2-1-3-8-18)15-31-14-20(29-30-31)17-36-21-10-6-9-19(13-21)28-25(34)16-32-26(35)22-11-4-5-12-23(22)37-32/h1-14H,15-17H2,(H,27,33)(H,28,34).
What are the key properties of 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide?
2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide has a molecular weight of 514.57 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 57398280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).