N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

C23H23FN4O3S — CID 41345110

IUPACN-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESCCN(CC)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2ccc(F)cc2s1
InChIInChI=1S/C23H23FN4O3S/c1-3-26(4-2)11-12-27(23-25-18-10-9-15(24)13-19(18)32-23)20(29)14-28-21(30)16-7-5-6-8-17(16)22(28)31/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyFNSYOFMWWTXRBX-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.41
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41345110) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
PubChem CID41345110
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC NameN-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESCCN(CC)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2ccc(F)cc2s1
InChIInChI=1S/C23H23FN4O3S/c1-3-26(4-2)11-12-27(23-25-18-10-9-15(24)13-19(18)32-23)20(29)14-28-21(30)16-7-5-6-8-17(16)22(28)31/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyFNSYOFMWWTXRBX-UHFFFAOYSA-N
XLogP3.41
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 41345324
N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44925386
N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride
CID 53352780
N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44894449
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 7511319
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 16808298
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 24761859
2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461001
N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16799049
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 44931485
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)furan-2-carboxamide;hydrochloride
CID 16808541
N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460060

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 41345110) is N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is CCN(CC)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is FNSYOFMWWTXRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-3-26(4-2)11-12-27(23-25-18-10-9-15(24)13-19(18)32-23)20(29)14-28-21(30)16-7-5-6-8-17(16)22(28)31/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 454.53 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41345110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).