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

C21H23ClFN3O3S — CID 44930730

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccccc1F)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIInChI=1S/C21H22FN3O3S.ClH/c1-24(2)8-5-9-25(20(26)14-6-3-4-7-15(14)22)21-23-16-12-17-18(13-19(16)29-21)28-11-10-27-17;/h3-4,6-7,12-13H,5,8-11H2,1-2H3;1H
InChIKeyQZUBQMKGLLWBRS-UHFFFAOYSA-N
MW451.95 g/mol
LogP4.23
Rot. Bonds6

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

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride (PubChem CID 44930730) has the molecular formula C21H23ClFN3O3S and a molecular weight of 451.95 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride
PubChem CID44930730
Molecular FormulaC21H23ClFN3O3S
Molecular Weight451.95 g/mol
Exact Mass451.11
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccccc1F)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIInChI=1S/C21H22FN3O3S.ClH/c1-24(2)8-5-9-25(20(26)14-6-3-4-7-15(14)22)21-23-16-12-17-18(13-19(16)29-21)28-11-10-27-17;/h3-4,6-7,12-13H,5,8-11H2,1-2H3;1H
InChIKeyQZUBQMKGLLWBRS-UHFFFAOYSA-N
XLogP4.23
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44930670
2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide
CID 41347936
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
CID 44930665
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride
CID 44930667
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxobenzo[f]chromene-2-carboxamide;hydrochloride
CID 44930713
4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41347958
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 43963990
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide;hydrochloride
CID 44930751
4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 24892069
2-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 7510511
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-dimethylbenzamide
CID 7510615
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide chloride
CID 53352850

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride?
The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride (CID 44930730) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride is CN(C)CCCN(C(=O)c1ccccc1F)c1nc2cc3c(cc2s1)OCCO3.Cl.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride?
The InChIKey is QZUBQMKGLLWBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S.ClH/c1-24(2)8-5-9-25(20(26)14-6-3-4-7-15(14)22)21-23-16-12-17-18(13-19(16)29-21)28-11-10-27-17;/h3-4,6-7,12-13H,5,8-11H2,1-2H3;1H.
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride has a molecular weight of 451.95 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride is sourced from PubChem (CID 44930730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).