1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride

C16H23ClN4O3S — CID 119423077

IUPAC1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
SMILESCN(CC(=O)N1CCC(CN)CC1)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C16H22N4O3S.ClH/c1-19(11-15(21)20-8-6-12(10-17)7-9-20)16-13-4-2-3-5-14(13)24(22,23)18-16;/h2-5,12H,6-11,17H2,1H3;1H
InChIKeyDXXUJCRHWKWFDC-UHFFFAOYSA-N
MW386.91 g/mol
LogP0.69
Rot. Bonds3

About 1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride

1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride (PubChem CID 119423077) has the molecular formula C16H23ClN4O3S and a molecular weight of 386.91 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
PubChem CID119423077
Molecular FormulaC16H23ClN4O3S
Molecular Weight386.91 g/mol
Exact Mass386.12
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
SMILESCN(CC(=O)N1CCC(CN)CC1)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C16H22N4O3S.ClH/c1-19(11-15(21)20-8-6-12(10-17)7-9-20)16-13-4-2-3-5-14(13)24(22,23)18-16;/h2-5,12H,6-11,17H2,1H3;1H
InChIKeyDXXUJCRHWKWFDC-UHFFFAOYSA-N
XLogP0.69
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride with MolForge

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
CID 119373569
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
CID 120657472
1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
CID 119375369
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone
CID 166190177
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 55386626
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 119545340
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-(3-methylmorpholin-4-yl)ethanone
CID 55612739
[4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
CID 119424027
1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
CID 119468384
N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride
CID 119582023
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 32917313
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
CID 51160041

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride (CID 119423077) is 1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride is CN(CC(=O)N1CCC(CN)CC1)C1=NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride?
The InChIKey is DXXUJCRHWKWFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S.ClH/c1-19(11-15(21)20-8-6-12(10-17)7-9-20)16-13-4-2-3-5-14(13)24(22,23)18-16;/h2-5,12H,6-11,17H2,1H3;1H.
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride?
1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride has a molecular weight of 386.91 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride is sourced from PubChem (CID 119423077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).