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

C20H18N6O3S — CID 57398279

IUPAC2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-phenylacetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(CC(=O)Nc2ccccc2)nn1
InChIInChI=1S/C20H18N6O3S/c27-18(13-26-20(29)16-8-4-5-9-17(16)30-26)21-10-15-11-25(24-23-15)12-19(28)22-14-6-2-1-3-7-14/h1-9,11H,10,12-13H2,(H,21,27)(H,22,28)
InChIKeyYGXREMYSSXLWPW-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.61
Rot. Bonds7

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

2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-phenylacetamide (PubChem CID 57398279) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-phenylacetamide
PubChem CID57398279
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-phenylacetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(CC(=O)Nc2ccccc2)nn1
InChIInChI=1S/C20H18N6O3S/c27-18(13-26-20(29)16-8-4-5-9-17(16)30-26)21-10-15-11-25(24-23-15)12-19(28)22-14-6-2-1-3-7-14/h1-9,11H,10,12-13H2,(H,21,27)(H,22,28)
InChIKeyYGXREMYSSXLWPW-UHFFFAOYSA-N
XLogP1.61
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-phenylacetamide?
The IUPAC name of 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-phenylacetamide (CID 57398279) is 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-phenylacetamide is O=C(Cn1sc2ccccc2c1=O)NCc1cn(CC(=O)Nc2ccccc2)nn1.
What is the InChIKey of 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-phenylacetamide?
The InChIKey is YGXREMYSSXLWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c27-18(13-26-20(29)16-8-4-5-9-17(16)30-26)21-10-15-11-25(24-23-15)12-19(28)22-14-6-2-1-3-7-14/h1-9,11H,10,12-13H2,(H,21,27)(H,22,28).
What are the key properties of 2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-phenylacetamide?
2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-phenylacetamide has a molecular weight of 422.47 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-phenylacetamide is sourced from PubChem (CID 57398279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).