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

C18H19N3O3S — CID 40714516

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H19N3O3S/c1-13-7-3-4-8-14(13)11-19-17(22)12-21(2)18-15-9-5-6-10-16(15)25(23,24)20-18/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyQAVUQWBNFJTEFR-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.69
Rot. Bonds4

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

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 40714516) 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-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID40714516
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H19N3O3S/c1-13-7-3-4-8-14(13)11-19-17(22)12-21(2)18-15-9-5-6-10-16(15)25(23,24)20-18/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyQAVUQWBNFJTEFR-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8650782
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 31420244
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-ethoxyphenyl)acetamide
CID 40714582
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 9482296
4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 119230358
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
CID 119455932
[2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519753
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide
CID 55480092
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
2-[cyclohexyl(methyl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 51224648
2-[methyl-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913207

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide (CID 40714516) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CNC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is QAVUQWBNFJTEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-13-7-3-4-8-14(13)11-19-17(22)12-21(2)18-15-9-5-6-10-16(15)25(23,24)20-18/h3-10H,11-12H2,1-2H3,(H,19,22).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 357.44 g/mol, XLogP of 1.69, 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-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 40714516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).