6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one

C17H23N3O5S — CID 119468267

IUPAC6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOCCN1C(=O)c2ccc(C(=O)N3CCCCC3CN)cc2S1(=O)=O
InChIInChI=1S/C17H23N3O5S/c1-25-9-8-20-17(22)14-6-5-12(10-15(14)26(20,23)24)16(21)19-7-3-2-4-13(19)11-18/h5-6,10,13H,2-4,7-9,11,18H2,1H3
InChIKeyDZGRRDYGWLGOMM-UHFFFAOYSA-N
MW381.45 g/mol
LogP0.43
Rot. Bonds5

About 6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one

6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 119468267) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID119468267
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOCCN1C(=O)c2ccc(C(=O)N3CCCCC3CN)cc2S1(=O)=O
InChIInChI=1S/C17H23N3O5S/c1-25-9-8-20-17(22)14-6-5-12(10-15(14)26(20,23)24)16(21)19-7-3-2-4-13(19)11-18/h5-6,10,13H,2-4,7-9,11,18H2,1H3
InChIKeyDZGRRDYGWLGOMM-UHFFFAOYSA-N
XLogP0.43
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Related Compounds

2-ethyl-6-(2-ethylpiperidine-1-carbonyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 87023575
N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119611137
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
CID 119467995
N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 119655124
[2-(aminomethyl)piperidin-1-yl]-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone
CID 119467493
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 119467137
N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119497667
1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid
CID 115578177
4-[2-(aminomethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one;hydrochloride
CID 119260194
2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid
CID 120580812
[2-(aminomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119468153
[2-(aminomethyl)piperidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 119469137

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 119468267) is 6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one is COCCN1C(=O)c2ccc(C(=O)N3CCCCC3CN)cc2S1(=O)=O.
What is the InChIKey of 6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is DZGRRDYGWLGOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-25-9-8-20-17(22)14-6-5-12(10-15(14)26(20,23)24)16(21)19-7-3-2-4-13(19)11-18/h5-6,10,13H,2-4,7-9,11,18H2,1H3.
What are the key properties of 6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 381.45 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 119468267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).