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

C23H28N3O3S+ — CID 7511758

IUPAC2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)Cc1ccccc1)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C23H27N3O3S/c1-3-25(4-2)10-11-26(22(27)14-17-8-6-5-7-9-17)23-24-18-15-19-20(16-21(18)30-23)29-13-12-28-19/h5-9,15-16H,3-4,10-14H2,1-2H3/p+1
InChIKeyDIHLWYZIFLCBAA-UHFFFAOYSA-O
MW426.56 g/mol
LogP2.57
Rot. Bonds8

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

2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium (PubChem CID 7511758) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium
PubChem CID7511758
Molecular FormulaC23H28N3O3S+
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)Cc1ccccc1)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C23H27N3O3S/c1-3-25(4-2)10-11-26(22(27)14-17-8-6-5-7-9-17)23-24-18-15-19-20(16-21(18)30-23)29-13-12-28-19/h5-9,15-16H,3-4,10-14H2,1-2H3/p+1
InChIKeyDIHLWYZIFLCBAA-UHFFFAOYSA-O
XLogP2.57
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 18563944
2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium
CID 7511752
2-[acetyl([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)amino]ethyl-diethylazanium
CID 7511718
2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510568
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 44926502
2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
CID 7294716
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41346001
2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7510570
2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7510532
3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium
CID 7512263
2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345870
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

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium (CID 7511758) is 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)Cc1ccccc1)c1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium?
The InChIKey is DIHLWYZIFLCBAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-3-25(4-2)10-11-26(22(27)14-17-8-6-5-7-9-17)23-24-18-15-19-20(16-21(18)30-23)29-13-12-28-19/h5-9,15-16H,3-4,10-14H2,1-2H3/p+1.
What are the key properties of 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium?
2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium has a molecular weight of 426.56 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7511758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).