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

C19H28N4O3S — CID 119545340

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCNCC1CCN(C(=O)CCCN(C)C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C19H28N4O3S/c1-20-14-15-9-12-23(13-10-15)18(24)8-5-11-22(2)19-16-6-3-4-7-17(16)27(25,26)21-19/h3-4,6-7,15,20H,5,8-14H2,1-2H3
InChIKeyOMGPSMOUXOHSSD-UHFFFAOYSA-N
MW392.53 g/mol
LogP1.31
Rot. Bonds6

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

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one (PubChem CID 119545340) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
PubChem CID119545340
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCNCC1CCN(C(=O)CCCN(C)C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C19H28N4O3S/c1-20-14-15-9-12-23(13-10-15)18(24)8-5-11-22(2)19-16-6-3-4-7-17(16)27(25,26)21-19/h3-4,6-7,15,20H,5,8-14H2,1-2H3
InChIKeyOMGPSMOUXOHSSD-UHFFFAOYSA-N
XLogP1.31
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]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
1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
CID 119380028
1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
CID 119468384
1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
CID 119423077
1-(4-aminopiperidin-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
CID 119373569
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride
CID 119443268
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
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid
CID 119369208
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542287
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

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one (CID 119545340) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one is CNCC1CCN(C(=O)CCCN(C)C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The InChIKey is OMGPSMOUXOHSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-20-14-15-9-12-23(13-10-15)18(24)8-5-11-22(2)19-16-6-3-4-7-17(16)27(25,26)21-19/h3-4,6-7,15,20H,5,8-14H2,1-2H3.
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one has a molecular weight of 392.53 g/mol, XLogP of 1.31, 6 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]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119545340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).