1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one

C17H24N4O3S — CID 119380028

IUPAC1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
SMILESCN(CCCC(=O)N1CCCC(N)C1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H24N4O3S/c1-20(10-5-9-16(22)21-11-4-6-13(18)12-21)17-14-7-2-3-8-15(14)25(23,24)19-17/h2-3,7-8,13H,4-6,9-12,18H2,1H3
InChIKeyHICZRBSYRUULDB-UHFFFAOYSA-N
MW364.47 g/mol
LogP0.80
Rot. Bonds4

About 1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one

1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one (PubChem CID 119380028) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
PubChem CID119380028
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
SMILESCN(CCCC(=O)N1CCCC(N)C1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H24N4O3S/c1-20(10-5-9-16(22)21-11-4-6-13(18)12-21)17-14-7-2-3-8-15(14)25(23,24)19-17/h2-3,7-8,13H,4-6,9-12,18H2,1H3
InChIKeyHICZRBSYRUULDB-UHFFFAOYSA-N
XLogP0.80
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one with MolForge

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119397367
1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
CID 119375369
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 119545340
1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
CID 119468384
tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167346
1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
CID 119423077
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119552915
N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride
CID 119615874
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
N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride
CID 119567085
(3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
CID 119381671
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid
CID 119369208

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one (CID 119380028) is 1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one is CN(CCCC(=O)N1CCCC(N)C1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one?
The InChIKey is HICZRBSYRUULDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-20(10-5-9-16(22)21-11-4-6-13(18)12-21)17-14-7-2-3-8-15(14)25(23,24)19-17/h2-3,7-8,13H,4-6,9-12,18H2,1H3.
What are the key properties of 1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one?
1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one has a molecular weight of 364.47 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one is sourced from PubChem (CID 119380028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).