2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide

C18H19N3O3S — CID 51204557

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C18H19N3O3S/c1-13(14-8-4-3-5-9-14)19-17(22)12-21(2)18-15-10-6-7-11-16(15)25(23,24)20-18/h3-11,13H,12H2,1-2H3,(H,19,22)
InChIKeyXMJOMOCWLXHKSZ-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.94
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide (PubChem CID 51204557) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide
PubChem CID51204557
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C18H19N3O3S/c1-13(14-8-4-3-5-9-14)19-17(22)12-21(2)18-15-10-6-7-11-16(15)25(23,24)20-18/h3-11,13H,12H2,1-2H3,(H,19,22)
InChIKeyXMJOMOCWLXHKSZ-UHFFFAOYSA-N
XLogP1.94
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 78811773
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 9482296
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 41156687
N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
CID 119586031
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 51204816
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 55748872
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide
CID 29196301
N-(4-tert-butylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 9192067
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 40714516
4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 119230358
[2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519816
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519913

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide (CID 51204557) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide is CC(NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide?
The InChIKey is XMJOMOCWLXHKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-13(14-8-4-3-5-9-14)19-17(22)12-21(2)18-15-10-6-7-11-16(15)25(23,24)20-18/h3-11,13H,12H2,1-2H3,(H,19,22).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide has a molecular weight of 357.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 51204557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).