N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride

C18H26ClN3O5S — CID 119611137

IUPACN-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCOCCN1C(=O)c2ccc(C(=O)NC3CCCCC3CN)cc2S1(=O)=O.Cl
InChIInChI=1S/C18H25N3O5S.ClH/c1-26-9-8-21-18(23)14-7-6-12(10-16(14)27(21,24)25)17(22)20-15-5-3-2-4-13(15)11-19;/h6-7,10,13,15H,2-5,8-9,11,19H2,1H3,(H,20,22);1H
InChIKeyDTIHDZZIRUSCKA-UHFFFAOYSA-N
MW431.94 g/mol
LogP1.15
Rot. Bonds6

About N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride (PubChem CID 119611137) has the molecular formula C18H26ClN3O5S and a molecular weight of 431.94 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
PubChem CID119611137
Molecular FormulaC18H26ClN3O5S
Molecular Weight431.94 g/mol
Exact Mass431.13
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
SMILESCOCCN1C(=O)c2ccc(C(=O)NC3CCCCC3CN)cc2S1(=O)=O.Cl
InChIInChI=1S/C18H25N3O5S.ClH/c1-26-9-8-21-18(23)14-7-6-12(10-16(14)27(21,24)25)17(22)20-15-5-3-2-4-13(15)11-19;/h6-7,10,13,15H,2-5,8-9,11,19H2,1H3,(H,20,22);1H
InChIKeyDTIHDZZIRUSCKA-UHFFFAOYSA-N
XLogP1.15
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride with MolForge

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Related Compounds

2-ethyl-N-(2-ethylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60529982
6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 119468267
6-(3-aminopiperidine-1-carbonyl)-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
CID 119379883
N-[2-(aminomethyl)cyclopentyl]-3,4-dimethoxybenzamide;hydrochloride
CID 119602992
N-[2-(aminomethyl)cyclopentyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 119601979
N-[2-(aminomethyl)cyclohexyl]-3-(2-methoxyethoxy)benzamide
CID 119609171
N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119609641
N-[2-(aminomethyl)cyclopentyl]-3,4-dipropoxybenzamide;hydrochloride
CID 119604451
2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120557018
N-[2-(aminomethyl)cyclopentyl]-3-hydroxy-4-methoxybenzamide
CID 79725712
N-[2-(aminomethyl)cyclohexyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 119610035
N-[2-(aminomethyl)cyclohexyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzamide;hydrochloride
CID 122147816

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride (CID 119611137) is N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride is COCCN1C(=O)c2ccc(C(=O)NC3CCCCC3CN)cc2S1(=O)=O.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is DTIHDZZIRUSCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S.ClH/c1-26-9-8-21-18(23)14-7-6-12(10-16(14)27(21,24)25)17(22)20-15-5-3-2-4-13(15)11-19;/h6-7,10,13,15H,2-5,8-9,11,19H2,1H3,(H,20,22);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 431.94 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 119611137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).