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

C21H21N5O2S — CID 57403454

IUPAC2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(CCCc2ccccc2)nn1
InChIInChI=1S/C21H21N5O2S/c27-20(15-26-21(28)18-10-4-5-11-19(18)29-26)22-13-17-14-25(24-23-17)12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,14H,6,9,12-13,15H2,(H,22,27)
InChIKeyIGUNZIHQHWZHNE-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.60
Rot. Bonds8

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

2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide (PubChem CID 57403454) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide
PubChem CID57403454
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(CCCc2ccccc2)nn1
InChIInChI=1S/C21H21N5O2S/c27-20(15-26-21(28)18-10-4-5-11-19(18)29-26)22-13-17-14-25(24-23-17)12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,14H,6,9,12-13,15H2,(H,22,27)
InChIKeyIGUNZIHQHWZHNE-UHFFFAOYSA-N
XLogP2.60
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]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-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide?
The IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide (CID 57403454) is 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide is O=C(Cn1sc2ccccc2c1=O)NCc1cn(CCCc2ccccc2)nn1.
What is the InChIKey of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide?
The InChIKey is IGUNZIHQHWZHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-20(15-26-21(28)18-10-4-5-11-19(18)29-26)22-13-17-14-25(24-23-17)12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,14H,6,9,12-13,15H2,(H,22,27).
What are the key properties of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide?
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide has a molecular weight of 407.50 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 57403454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).