N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide

C26H21N3O3S — CID 41109691

IUPACN-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCc1cccc2sc(N(Cc3ccccc3)C(=O)CN3C(=O)c4ccccc4C3=O)nc12
InChIInChI=1S/C26H21N3O3S/c1-2-18-11-8-14-21-23(18)27-26(33-21)28(15-17-9-4-3-5-10-17)22(30)16-29-24(31)19-12-6-7-13-20(19)25(29)32/h3-14H,2,15-16H2,1H3
InChIKeyAFWVLBWUKFJVFZ-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.69
Rot. Bonds6

About N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide

N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41109691) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID41109691
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC NameN-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCc1cccc2sc(N(Cc3ccccc3)C(=O)CN3C(=O)c4ccccc4C3=O)nc12
InChIInChI=1S/C26H21N3O3S/c1-2-18-11-8-14-21-23(18)27-26(33-21)28(15-17-9-4-3-5-10-17)22(30)16-29-24(31)19-12-6-7-13-20(19)25(29)32/h3-14H,2,15-16H2,1H3
InChIKeyAFWVLBWUKFJVFZ-UHFFFAOYSA-N
XLogP4.69
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.69
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-(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)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 41116087
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29069005
N-benzyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)acetamide
CID 43990108
N-benzyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41146462
N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41343593
N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 41343839
N-benzyl-4-ethoxy-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41109701
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 41109949
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461812
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 40697512
N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 41345324

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide (CID 41109691) is N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide is CCc1cccc2sc(N(Cc3ccccc3)C(=O)CN3C(=O)c4ccccc4C3=O)nc12.
What is the InChIKey of N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is AFWVLBWUKFJVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-2-18-11-8-14-21-23(18)27-26(33-21)28(15-17-9-4-3-5-10-17)22(30)16-29-24(31)19-12-6-7-13-20(19)25(29)32/h3-14H,2,15-16H2,1H3.
What are the key properties of N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide?
N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 455.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41109691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).