N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride

C22H25ClFN3O3S — CID 18563937

IUPACN-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccc(F)c1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIInChI=1S/C22H24FN3O3S.ClH/c1-3-25(4-2)8-9-26(21(27)15-6-5-7-16(23)12-15)22-24-17-13-18-19(14-20(17)30-22)29-11-10-28-18;/h5-7,12-14H,3-4,8-11H2,1-2H3;1H
InChIKeyHDBLHYKKAWIIEW-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.62
Rot. Bonds7

About N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride (PubChem CID 18563937) has the molecular formula C22H25ClFN3O3S and a molecular weight of 465.98 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
PubChem CID18563937
Molecular FormulaC22H25ClFN3O3S
Molecular Weight465.98 g/mol
Exact Mass465.13
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccc(F)c1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIInChI=1S/C22H24FN3O3S.ClH/c1-3-25(4-2)8-9-26(21(27)15-6-5-7-16(23)12-15)22-24-17-13-18-19(14-20(17)30-22)29-11-10-28-18;/h5-7,12-14H,3-4,8-11H2,1-2H3;1H
InChIKeyHDBLHYKKAWIIEW-UHFFFAOYSA-N
XLogP4.62
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345882
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-fluorobenzamide;hydrochloride
CID 44925651
4-acetyl-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345902
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-fluorobenzamide
CID 7294738
3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 41345761
methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
CID 44926473
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 41345955
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide
CID 41345967
2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345870
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 18563944
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 24761859

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride (CID 18563937) is N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cccc(F)c1)c1nc2cc3c(cc2s1)OCCO3.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride?
The InChIKey is HDBLHYKKAWIIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S.ClH/c1-3-25(4-2)8-9-26(21(27)15-6-5-7-16(23)12-15)22-24-17-13-18-19(14-20(17)30-22)29-11-10-28-18;/h5-7,12-14H,3-4,8-11H2,1-2H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride has a molecular weight of 465.98 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride is sourced from PubChem (CID 18563937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).