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

C17H24N4O3S — CID 119375369

IUPAC1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
SMILESCN(CCCC(=O)N1CCC(N)CC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H24N4O3S/c1-20(10-4-7-16(22)21-11-8-13(18)9-12-21)17-14-5-2-3-6-15(14)25(23,24)19-17/h2-3,5-6,13H,4,7-12,18H2,1H3
InChIKeyQKLFNQMHWLBLSE-UHFFFAOYSA-N
MW364.47 g/mol
LogP0.80
Rot. Bonds4

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

1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one (PubChem CID 119375369) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
PubChem CID119375369
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
SMILESCN(CCCC(=O)N1CCC(N)CC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H24N4O3S/c1-20(10-4-7-16(22)21-11-8-13(18)9-12-21)17-14-5-2-3-6-15(14)25(23,24)19-17/h2-3,5-6,13H,4,7-12,18H2,1H3
InChIKeyQKLFNQMHWLBLSE-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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one (CID 119375369) is 1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one is CN(CCCC(=O)N1CCC(N)CC1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one?
The InChIKey is QKLFNQMHWLBLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-20(10-4-7-16(22)21-11-8-13(18)9-12-21)17-14-5-2-3-6-15(14)25(23,24)19-17/h2-3,5-6,13H,4,7-12,18H2,1H3.
What are the key properties of 1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one?
1-(4-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-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one is sourced from PubChem (CID 119375369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).