N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride

C15H22ClN3O5S — CID 119497667

IUPACN-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCOCCN1C(=O)c2ccc(C(=O)NCCC(C)N)cc2S1(=O)=O.Cl
InChIInChI=1S/C15H21N3O5S.ClH/c1-10(16)5-6-17-14(19)11-3-4-12-13(9-11)24(21,22)18(15(12)20)7-8-23-2;/h3-4,9-10H,5-8,16H2,1-2H3,(H,17,19);1H
InChIKeyDTYOVJLWPVYKDJ-UHFFFAOYSA-N
MW391.88 g/mol
LogP0.37
Rot. Bonds7

About N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride

N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride (PubChem CID 119497667) has the molecular formula C15H22ClN3O5S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
PubChem CID119497667
Molecular FormulaC15H22ClN3O5S
Molecular Weight391.88 g/mol
Exact Mass391.10
IUPAC NameN-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCOCCN1C(=O)c2ccc(C(=O)NCCC(C)N)cc2S1(=O)=O.Cl
InChIInChI=1S/C15H21N3O5S.ClH/c1-10(16)5-6-17-14(19)11-3-4-12-13(9-11)24(21,22)18(15(12)20)7-8-23-2;/h3-4,9-10H,5-8,16H2,1-2H3,(H,17,19);1H
InChIKeyDTYOVJLWPVYKDJ-UHFFFAOYSA-N
XLogP0.37
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride with MolForge

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Related Compounds

2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid
CID 120580812
[(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 166228058
N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119611137
6-(3-aminopiperidine-1-carbonyl)-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
CID 119379883
6-amino-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 62389705
N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119385002
N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 119655124
1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid
CID 115578177
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid
CID 120703198
6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 119468267
N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 119498610
2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120650851

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride (CID 119497667) is N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride is COCCN1C(=O)c2ccc(C(=O)NCCC(C)N)cc2S1(=O)=O.Cl.
What is the InChIKey of N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is DTYOVJLWPVYKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S.ClH/c1-10(16)5-6-17-14(19)11-3-4-12-13(9-11)24(21,22)18(15(12)20)7-8-23-2;/h3-4,9-10H,5-8,16H2,1-2H3,(H,17,19);1H.
What are the key properties of N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride?
N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 391.88 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 119497667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).