4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid

C17H21N3O5S — CID 119230358

IUPAC4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(CC(=O)NC1CCC(C(=O)O)CC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H21N3O5S/c1-20(16-13-4-2-3-5-14(13)26(24,25)19-16)10-15(21)18-12-8-6-11(7-9-12)17(22)23/h2-5,11-12H,6-10H2,1H3,(H,18,21)(H,22,23)
InChIKeyXFUJKPDXIJQVBT-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.83
Rot. Bonds4

About 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid

4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119230358) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119230358
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(CC(=O)NC1CCC(C(=O)O)CC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H21N3O5S/c1-20(16-13-4-2-3-5-14(13)26(24,25)19-16)10-15(21)18-12-8-6-11(7-9-12)17(22)23/h2-5,11-12H,6-10H2,1H3,(H,18,21)(H,22,23)
InChIKeyXFUJKPDXIJQVBT-UHFFFAOYSA-N
XLogP0.83
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519753
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
CID 119455932
1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea
CID 9147854
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 98604606
N-(2,3-dimethylcyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 42890392
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide
CID 120557109
N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 119589548
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide
CID 51204557
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-pentylacetamide
CID 29196301
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 32917313
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 51204816

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid (CID 119230358) is 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid is CN(CC(=O)NC1CCC(C(=O)O)CC1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XFUJKPDXIJQVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-20(16-13-4-2-3-5-14(13)26(24,25)19-16)10-15(21)18-12-8-6-11(7-9-12)17(22)23/h2-5,11-12H,6-10H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 379.44 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119230358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).