6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide

C20H30N4O3S — CID 136935244

IUPAC6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide
SMILESCN1CCC(N(C)C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H30N4O3S/c1-23-14-11-16(12-15-23)24(2)19(25)10-4-3-7-13-21-20-17-8-5-6-9-18(17)28(26,27)22-20/h5-6,8-9,16H,3-4,7,10-15H2,1-2H3,(H,21,22)
InChIKeyKKCIRTFLGLNJSO-UHFFFAOYSA-N
MW406.55 g/mol
LogP1.84
Rot. Bonds7

About 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide (PubChem CID 136935244) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide.

Molecular Properties

Compound Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide
PubChem CID136935244
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide
SMILESCN1CCC(N(C)C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H30N4O3S/c1-23-14-11-16(12-15-23)24(2)19(25)10-4-3-7-13-21-20-17-8-5-6-9-18(17)28(26,27)22-20/h5-6,8-9,16H,3-4,7,10-15H2,1-2H3,(H,21,22)
InChIKeyKKCIRTFLGLNJSO-UHFFFAOYSA-N
XLogP1.84
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid
CID 137072724
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-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 137094584
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(piperidin-3-ylmethyl)hexanamide
CID 137107082
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-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide
CID 137300669
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-pyridin-2-ylhexanamide
CID 137263923
[(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135949698
N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135869290
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893546
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 135856824
N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135995508

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide?
The IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide (CID 136935244) is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide.
What is the SMILES notation for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide?
The canonical SMILES for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide is CN1CCC(N(C)C(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide?
The InChIKey is KKCIRTFLGLNJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-23-14-11-16(12-15-23)24(2)19(25)10-4-3-7-13-21-20-17-8-5-6-9-18(17)28(26,27)22-20/h5-6,8-9,16H,3-4,7,10-15H2,1-2H3,(H,21,22).
What are the key properties of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide?
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide has a molecular weight of 406.55 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 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]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide is sourced from PubChem (CID 136935244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).