2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide

C23H19N5O4S — CID 30461001

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCOc1ccc2nc(N(CCn3cccn3)C(=O)CN3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C23H19N5O4S/c1-32-15-7-8-18-19(13-15)33-23(25-18)27(12-11-26-10-4-9-24-26)20(29)14-28-21(30)16-5-2-3-6-17(16)22(28)31/h2-10,13H,11-12,14H2,1H3
InChIKeyPHWOXFVLPUDHGC-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.83
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide

2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30461001) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID30461001
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCOc1ccc2nc(N(CCn3cccn3)C(=O)CN3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C23H19N5O4S/c1-32-15-7-8-18-19(13-15)33-23(25-18)27(12-11-26-10-4-9-24-26)20(29)14-28-21(30)16-5-2-3-6-17(16)22(28)31/h2-10,13H,11-12,14H2,1H3
InChIKeyPHWOXFVLPUDHGC-UHFFFAOYSA-N
XLogP2.83
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460060
N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44894449
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461812
N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460139
N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 41345110
N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 41345324
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461579
N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44894403
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 30461208
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 16808298
2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511268
2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 44945886

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30461001) is 2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide is COc1ccc2nc(N(CCn3cccn3)C(=O)CN3C(=O)c4ccccc4C3=O)sc2c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is PHWOXFVLPUDHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-32-15-7-8-18-19(13-15)33-23(25-18)27(12-11-26-10-4-9-24-26)20(29)14-28-21(30)16-5-2-3-6-17(16)22(28)31/h2-10,13H,11-12,14H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 461.50 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30461001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).