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

C19H29ClN4O3S — CID 119397367

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)CCCN(C)C2=NS(=O)(=O)c3ccccc32)C1.Cl
InChIInChI=1S/C19H28N4O3S.ClH/c1-20-13-15-7-5-12-23(14-15)18(24)10-6-11-22(2)19-16-8-3-4-9-17(16)27(25,26)21-19;/h3-4,8-9,15,20H,5-7,10-14H2,1-2H3;1H
InChIKeyJPQRCZQZDOVFKZ-UHFFFAOYSA-N
MW428.99 g/mol
LogP1.73
Rot. Bonds6

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

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119397367) has the molecular formula C19H29ClN4O3S and a molecular weight of 428.99 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID119397367
Molecular FormulaC19H29ClN4O3S
Molecular Weight428.99 g/mol
Exact Mass428.16
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)CCCN(C)C2=NS(=O)(=O)c3ccccc32)C1.Cl
InChIInChI=1S/C19H28N4O3S.ClH/c1-20-13-15-7-5-12-23(14-15)18(24)10-6-11-22(2)19-16-8-3-4-9-17(16)27(25,26)21-19;/h3-4,8-9,15,20H,5-7,10-14H2,1-2H3;1H
InChIKeyJPQRCZQZDOVFKZ-UHFFFAOYSA-N
XLogP1.73
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396043
tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167346
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119397554
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761
N-[4-[3-(methylaminomethyl)piperidin-1-yl]-4-oxobutyl]benzamide;hydrochloride
CID 119398775
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-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
CID 119423077
1-[3-(methylaminomethyl)piperidin-1-yl]hexan-1-one;hydrochloride
CID 119396461
N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride
CID 119567085

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (CID 119397367) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is CNCC1CCCN(C(=O)CCCN(C)C2=NS(=O)(=O)c3ccccc32)C1.Cl.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is JPQRCZQZDOVFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S.ClH/c1-20-13-15-7-5-12-23(14-15)18(24)10-6-11-22(2)19-16-8-3-4-9-17(16)27(25,26)21-19;/h3-4,8-9,15,20H,5-7,10-14H2,1-2H3;1H.
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 428.99 g/mol, XLogP of 1.73, 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-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119397367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).