N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride

C22H27ClFN3OS — CID 44925651

IUPACN-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(CC)CC)C(=O)c3cccc(F)c3)sc2c1.Cl
InChIInChI=1S/C22H26FN3OS.ClH/c1-4-16-10-11-19-20(14-16)28-22(24-19)26(13-12-25(5-2)6-3)21(27)17-8-7-9-18(23)15-17;/h7-11,14-15H,4-6,12-13H2,1-3H3;1H
InChIKeyXGZQUQBUXDVWSB-UHFFFAOYSA-N
MW436.00 g/mol
LogP5.41
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride (PubChem CID 44925651) has the molecular formula C22H27ClFN3OS and a molecular weight of 436.00 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
PubChem CID44925651
Molecular FormulaC22H27ClFN3OS
Molecular Weight436.00 g/mol
Exact Mass435.15
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(CC)CC)C(=O)c3cccc(F)c3)sc2c1.Cl
InChIInChI=1S/C22H26FN3OS.ClH/c1-4-16-10-11-19-20(14-16)28-22(24-19)26(13-12-25(5-2)6-3)21(27)17-8-7-9-18(23)15-17;/h7-11,14-15H,4-6,12-13H2,1-3H3;1H
InChIKeyXGZQUQBUXDVWSB-UHFFFAOYSA-N
XLogP5.41
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925645
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-fluorobenzamide
CID 7294738
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 44928767
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44927927
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride
CID 44925718
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43959567
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 18563937
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44925316
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 24761859
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44927930
2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925644
N-[2-(diethylamino)ethyl]-3-fluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511642

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride (CID 44925651) is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride is CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3cccc(F)c3)sc2c1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride?
The InChIKey is XGZQUQBUXDVWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS.ClH/c1-4-16-10-11-19-20(14-16)28-22(24-19)26(13-12-25(5-2)6-3)21(27)17-8-7-9-18(23)15-17;/h7-11,14-15H,4-6,12-13H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride has a molecular weight of 436.00 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride is sourced from PubChem (CID 44925651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).