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

C26H22N6O4S — CID 57391234

IUPAC2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(CC(=O)Nc2ccc(Oc3ccccc3)cc2)nn1
InChIInChI=1S/C26H22N6O4S/c33-24(17-32-26(35)22-8-4-5-9-23(22)37-32)27-14-19-15-31(30-29-19)16-25(34)28-18-10-12-21(13-11-18)36-20-6-2-1-3-7-20/h1-13,15H,14,16-17H2,(H,27,33)(H,28,34)
InChIKeyLRBARRLJWWJDNY-UHFFFAOYSA-N
MW514.57 g/mol
LogP3.40
Rot. Bonds9

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

2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 57391234) has the molecular formula C26H22N6O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide
PubChem CID57391234
Molecular FormulaC26H22N6O4S
Molecular Weight514.57 g/mol
Exact Mass514.14
IUPAC Name2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(CC(=O)Nc2ccc(Oc3ccccc3)cc2)nn1
InChIInChI=1S/C26H22N6O4S/c33-24(17-32-26(35)22-8-4-5-9-23(22)37-32)27-14-19-15-31(30-29-19)16-25(34)28-18-10-12-21(13-11-18)36-20-6-2-1-3-7-20/h1-13,15H,14,16-17H2,(H,27,33)(H,28,34)
InChIKeyLRBARRLJWWJDNY-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide 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-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide (CID 57391234) is 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide is O=C(Cn1sc2ccccc2c1=O)NCc1cn(CC(=O)Nc2ccc(Oc3ccccc3)cc2)nn1.
What is the InChIKey of 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is LRBARRLJWWJDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4S/c33-24(17-32-26(35)22-8-4-5-9-23(22)37-32)27-14-19-15-31(30-29-19)16-25(34)28-18-10-12-21(13-11-18)36-20-6-2-1-3-7-20/h1-13,15H,14,16-17H2,(H,27,33)(H,28,34).
What are the key properties of 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide?
2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 514.57 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 57391234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).