4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride

C18H27ClN4O3S — CID 119443268

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride
SMILESCN(CCCC(=O)N(C)C1CCNCC1)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C18H26N4O3S.ClH/c1-21(18-15-6-3-4-7-16(15)26(24,25)20-18)13-5-8-17(23)22(2)14-9-11-19-12-10-14;/h3-4,6-7,14,19H,5,8-13H2,1-2H3;1H
InChIKeyXUPYHHPRHZNFJQ-UHFFFAOYSA-N
MW414.96 g/mol
LogP1.48
Rot. Bonds5

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride (PubChem CID 119443268) has the molecular formula C18H27ClN4O3S and a molecular weight of 414.96 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride
PubChem CID119443268
Molecular FormulaC18H27ClN4O3S
Molecular Weight414.96 g/mol
Exact Mass414.15
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride
SMILESCN(CCCC(=O)N(C)C1CCNCC1)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C18H26N4O3S.ClH/c1-21(18-15-6-3-4-7-16(15)26(24,25)20-18)13-5-8-17(23)22(2)14-9-11-19-12-10-14;/h3-4,6-7,14,19H,5,8-13H2,1-2H3;1H
InChIKeyXUPYHHPRHZNFJQ-UHFFFAOYSA-N
XLogP1.48
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119552915
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119530404
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 32917313
1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
CID 119375369
1,1-dioxo-N-propyl-N-pyrrolidin-3-yl-1,2-benzothiazol-3-amine
CID 63304311
1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
CID 119468384
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid
CID 119369208
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide
CID 120557109
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid
CID 119364286
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
CID 51160041
1-(4-aminopiperidin-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
CID 119373569
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
CID 119455932

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride (CID 119443268) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride is CN(CCCC(=O)N(C)C1CCNCC1)C1=NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride?
The InChIKey is XUPYHHPRHZNFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S.ClH/c1-21(18-15-6-3-4-7-16(15)26(24,25)20-18)13-5-8-17(23)22(2)14-9-11-19-12-10-14;/h3-4,6-7,14,19H,5,8-13H2,1-2H3;1H.
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride has a molecular weight of 414.96 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride is sourced from PubChem (CID 119443268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).