2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium

C20H22N3O3S+ — CID 7510568

IUPAC2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)c1ccccc1)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C20H21N3O3S/c1-22(2)8-9-23(19(24)14-6-4-3-5-7-14)20-21-15-12-16-17(13-18(15)27-20)26-11-10-25-16/h3-7,12-13H,8-11H2,1-2H3/p+1
InChIKeyGWZMRVUJZXBPHR-UHFFFAOYSA-O
MW384.48 g/mol
LogP1.86
Rot. Bonds5

About 2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium

2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7510568) has the molecular formula C20H22N3O3S+ and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7510568
Molecular FormulaC20H22N3O3S+
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)c1ccccc1)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C20H21N3O3S/c1-22(2)8-9-23(19(24)14-6-4-3-5-7-14)20-21-15-12-16-17(13-18(15)27-20)26-11-10-25-16/h3-7,12-13H,8-11H2,1-2H3/p+1
InChIKeyGWZMRVUJZXBPHR-UHFFFAOYSA-O
XLogP1.86
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7510570
4-benzoyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide chloride
CID 53352860
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507557
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-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide chloride
CID 53352850
2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium
CID 7511758
4-acetyl-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345902
3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium
CID 7512572
2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7510532
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride
CID 44930667
4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 24892069
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 18563937

Frequently Asked Questions

What is the IUPAC name of 2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7510568) is 2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium is C[NH+](C)CCN(C(=O)c1ccccc1)c1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of 2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is GWZMRVUJZXBPHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O3S/c1-22(2)8-9-23(19(24)14-6-4-3-5-7-14)20-21-15-12-16-17(13-18(15)27-20)26-11-10-25-16/h3-7,12-13H,8-11H2,1-2H3/p+1.
What are the key properties of 2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 384.48 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7510568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).