6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one

C19H28N4O3S — CID 137064303

IUPAC6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one
SMILESCNC1CCCN(C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C19H28N4O3S/c1-20-15-8-7-13-23(14-15)18(24)11-3-2-6-12-21-19-16-9-4-5-10-17(16)27(25,26)22-19/h4-5,9-10,15,20H,2-3,6-8,11-14H2,1H3,(H,21,22)
InChIKeyFZQBFMOSBKYHJZ-UHFFFAOYSA-N
MW392.53 g/mol
LogP1.50
Rot. Bonds7

About 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one (PubChem CID 137064303) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one
PubChem CID137064303
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one
SMILESCNC1CCCN(C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C19H28N4O3S/c1-20-15-8-7-13-23(14-15)18(24)11-3-2-6-12-21-19-16-9-4-5-10-17(16)27(25,26)22-19/h4-5,9-10,15,20H,2-3,6-8,11-14H2,1H3,(H,21,22)
InChIKeyFZQBFMOSBKYHJZ-UHFFFAOYSA-N
XLogP1.50
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 137064315
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one
CID 137275627
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride
CID 137122457
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]hexan-1-one
CID 137313541
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893547
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide
CID 136935244
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 137068951
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 135616258
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 135795973
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(piperidin-3-ylmethyl)hexanamide
CID 137107082
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride
CID 137104617
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-pyridin-2-ylhexanamide
CID 137263923

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one?
The IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one (CID 137064303) is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one?
The canonical SMILES for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one is CNC1CCCN(C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one?
The InChIKey is FZQBFMOSBKYHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-20-15-8-7-13-23(14-15)18(24)11-3-2-6-12-21-19-16-9-4-5-10-17(16)27(25,26)22-19/h4-5,9-10,15,20H,2-3,6-8,11-14H2,1H3,(H,21,22).
What are the key properties of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one?
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one has a molecular weight of 392.53 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 137064303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).