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

C17H24N4O3S — CID 137064315

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
SMILESCNC1CCCN(C(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C17H24N4O3S/c1-18-13-6-5-11-21(12-13)16(22)9-4-10-19-17-14-7-2-3-8-15(14)25(23,24)20-17/h2-3,7-8,13,18H,4-6,9-12H2,1H3,(H,19,20)
InChIKeyAJUMBBNAIHORDN-UHFFFAOYSA-N
MW364.47 g/mol
LogP0.72
Rot. Bonds5

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

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one (PubChem CID 137064315) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
PubChem CID137064315
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
SMILESCNC1CCCN(C(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C17H24N4O3S/c1-18-13-6-5-11-21(12-13)16(22)9-4-10-19-17-14-7-2-3-8-15(14)25(23,24)20-17/h2-3,7-8,13,18H,4-6,9-12H2,1H3,(H,19,20)
InChIKeyAJUMBBNAIHORDN-UHFFFAOYSA-N
XLogP0.72
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.72
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

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one
CID 137064303
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
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893547
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 137068951
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride
CID 137104617
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]-1-[4-(1H-indol-3-yl)piperidin-1-yl]hexan-1-one
CID 137313541
N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137122528
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide
CID 136935244
N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride
CID 137146564

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one (CID 137064315) is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one is CNC1CCCN(C(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one?
The InChIKey is AJUMBBNAIHORDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-18-13-6-5-11-21(12-13)16(22)9-4-10-19-17-14-7-2-3-8-15(14)25(23,24)20-17/h2-3,7-8,13,18H,4-6,9-12H2,1H3,(H,19,20).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one?
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one has a molecular weight of 364.47 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 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-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 137064315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).