N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride

C20H21ClFN3O3S — CID 44923186

IUPACN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C20H20FN3O3S.ClH/c1-23(2)7-8-24(20-22-15-5-4-14(21)12-18(15)28-20)19(25)13-3-6-16-17(11-13)27-10-9-26-16;/h3-6,11-12H,7-10H2,1-2H3;1H
InChIKeyXCEDZHFLYKKWAY-UHFFFAOYSA-N
MW437.92 g/mol
LogP3.84
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride (PubChem CID 44923186) has the molecular formula C20H21ClFN3O3S and a molecular weight of 437.92 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
PubChem CID44923186
Molecular FormulaC20H21ClFN3O3S
Molecular Weight437.92 g/mol
Exact Mass437.10
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C20H20FN3O3S.ClH/c1-23(2)7-8-24(20-22-15-5-4-14(21)12-18(15)28-20)19(25)13-3-6-16-17(11-13)27-10-9-26-16;/h3-6,11-12H,7-10H2,1-2H3;1H
InChIKeyXCEDZHFLYKKWAY-UHFFFAOYSA-N
XLogP3.84
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507557
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7507264
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide chloride
CID 53352865
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18581801
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 16808278
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959158
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44923148
N-[3-(dimethylamino)propyl]-3,4-difluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43964432
4-acetyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808644
N-[3-(dimethylamino)propyl]-3-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7208614
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
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41345194

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride (CID 44923186) is N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride is CN(C)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2ccc(F)cc2s1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
The InChIKey is XCEDZHFLYKKWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S.ClH/c1-23(2)7-8-24(20-22-15-5-4-14(21)12-18(15)28-20)19(25)13-3-6-16-17(11-13)27-10-9-26-16;/h3-6,11-12H,7-10H2,1-2H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride has a molecular weight of 437.92 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride is sourced from PubChem (CID 44923186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).