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

C19H27N3O3S — CID 137275627

IUPAC6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one
SMILESCC1CCCN(C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C19H27N3O3S/c1-15-8-7-13-22(14-15)18(23)11-3-2-6-12-20-19-16-9-4-5-10-17(16)26(24,25)21-19/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,20,21)
InChIKeyCAYHPVQHINCPED-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.54
Rot. Bonds6

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

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one (PubChem CID 137275627) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one.

Molecular Properties

Compound Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one
PubChem CID137275627
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one
SMILESCC1CCCN(C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C19H27N3O3S/c1-15-8-7-13-22(14-15)18(23)11-3-2-6-12-20-19-16-9-4-5-10-17(16)26(24,25)21-19/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,20,21)
InChIKeyCAYHPVQHINCPED-UHFFFAOYSA-N
XLogP2.54
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylpiperazin-1-yl)hexan-1-one;hydrochloride
CID 137122457
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-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 137094584
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]-1-[4-(1H-indol-3-yl)piperidin-1-yl]hexan-1-one
CID 137313541
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596360
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
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 135922650
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 135795973
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride
CID 137104617
1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
CID 137098179

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one?
The IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one (CID 137275627) is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one.
What is the SMILES notation for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one?
The canonical SMILES for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one is CC1CCCN(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-methylpiperidin-1-yl)hexan-1-one?
The InChIKey is CAYHPVQHINCPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-15-8-7-13-22(14-15)18(23)11-3-2-6-12-20-19-16-9-4-5-10-17(16)26(24,25)21-19/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,20,21).
What are the key properties of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one?
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one has a molecular weight of 377.51 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one is sourced from PubChem (CID 137275627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).