N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide

C26H21N3O3S — CID 41116087

IUPACN-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1cc2nc(N(Cc3ccccc3)C(=O)CN3C(=O)c4ccccc4C3=O)sc2cc1C
InChIInChI=1S/C26H21N3O3S/c1-16-12-21-22(13-17(16)2)33-26(27-21)28(14-18-8-4-3-5-9-18)23(30)15-29-24(31)19-10-6-7-11-20(19)25(29)32/h3-13H,14-15H2,1-2H3
InChIKeyXSMIZQWYTQZNIL-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.74
Rot. Bonds5

About N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide

N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 41116087) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID41116087
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC NameN-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1cc2nc(N(Cc3ccccc3)C(=O)CN3C(=O)c4ccccc4C3=O)sc2cc1C
InChIInChI=1S/C26H21N3O3S/c1-16-12-21-22(13-17(16)2)33-26(27-21)28(14-18-8-4-3-5-9-18)23(30)15-29-24(31)19-10-6-7-11-20(19)25(29)32/h3-13H,14-15H2,1-2H3
InChIKeyXSMIZQWYTQZNIL-UHFFFAOYSA-N
XLogP4.74
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 41116127
N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 41109691
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41116033
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 41109848
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 41116137
N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 41345324
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 40519463
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 41116053
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 16808298
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 43968032
N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 41345110
N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 41347761

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 41116087) is N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide is Cc1cc2nc(N(Cc3ccccc3)C(=O)CN3C(=O)c4ccccc4C3=O)sc2cc1C.
What is the InChIKey of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is XSMIZQWYTQZNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-16-12-21-22(13-17(16)2)33-26(27-21)28(14-18-8-4-3-5-9-18)23(30)15-29-24(31)19-10-6-7-11-20(19)25(29)32/h3-13H,14-15H2,1-2H3.
What are the key properties of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 455.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 41116087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).