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

C23H23ClN4O5S — CID 24981334

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
SMILESCN(C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIInChI=1S/C23H22N4O5S.ClH/c1-25(2)7-8-26(20(28)13-27-21(29)14-5-3-4-6-15(14)22(27)30)23-24-16-11-17-18(12-19(16)33-23)32-10-9-31-17;/h3-6,11-12H,7-10,13H2,1-2H3;1H
InChIKeyALFGTBHBTSVEPH-UHFFFAOYSA-N
MW502.98 g/mol
LogP2.68
Rot. Bonds6

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

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride (PubChem CID 24981334) has the molecular formula C23H23ClN4O5S and a molecular weight of 502.98 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
PubChem CID24981334
Molecular FormulaC23H23ClN4O5S
Molecular Weight502.98 g/mol
Exact Mass502.11
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
SMILESCN(C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIInChI=1S/C23H22N4O5S.ClH/c1-25(2)7-8-26(20(28)13-27-21(29)14-5-3-4-6-15(14)22(27)30)23-24-16-11-17-18(12-19(16)33-23)32-10-9-31-17;/h3-6,11-12H,7-10,13H2,1-2H3;1H
InChIKeyALFGTBHBTSVEPH-UHFFFAOYSA-N
XLogP2.68
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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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-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride?
The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride (CID 24981334) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride is CN(C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)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-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride?
The InChIKey is ALFGTBHBTSVEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S.ClH/c1-25(2)7-8-26(20(28)13-27-21(29)14-5-3-4-6-15(14)22(27)30)23-24-16-11-17-18(12-19(16)33-23)32-10-9-31-17;/h3-6,11-12H,7-10,13H2,1-2H3;1H.
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride has a molecular weight of 502.98 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 24981334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).