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

C19H16FN5O2S — CID 57391222

IUPACN-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C19H16FN5O2S/c20-14-5-3-4-13(8-14)10-24-11-15(22-23-24)9-21-18(26)12-25-19(27)16-6-1-2-7-17(16)28-25/h1-8,11H,9-10,12H2,(H,21,26)
InChIKeyJSZVOYLXDVQTLH-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.16
Rot. Bonds6

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

N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 57391222) has the molecular formula C19H16FN5O2S and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID57391222
Molecular FormulaC19H16FN5O2S
Molecular Weight397.44 g/mol
Exact Mass397.10
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C19H16FN5O2S/c20-14-5-3-4-13(8-14)10-24-11-15(22-23-24)9-21-18(26)12-25-19(27)16-6-1-2-7-17(16)28-25/h1-8,11H,9-10,12H2,(H,21,26)
InChIKeyJSZVOYLXDVQTLH-UHFFFAOYSA-N
XLogP2.16
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)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 N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (CID 57391222) is N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is O=C(Cn1sc2ccccc2c1=O)NCc1cn(Cc2cccc(F)c2)nn1.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is JSZVOYLXDVQTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2S/c20-14-5-3-4-13(8-14)10-24-11-15(22-23-24)9-21-18(26)12-25-19(27)16-6-1-2-7-17(16)28-25/h1-8,11H,9-10,12H2,(H,21,26).
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 397.44 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 57391222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).