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

C24H30ClN3O4S — CID 44925278

IUPACN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(CC)CC)C(=O)C3COc4ccccc4O3)sc2c1.Cl
InChIInChI=1S/C24H29N3O4S.ClH/c1-4-26(5-2)13-14-27(23(28)21-16-30-19-9-7-8-10-20(19)31-21)24-25-18-12-11-17(29-6-3)15-22(18)32-24;/h7-12,15,21H,4-6,13-14,16H2,1-3H3;1H
InChIKeyAJSJGQWZSYAMLD-UHFFFAOYSA-N
MW492.04 g/mol
LogP4.63
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (PubChem CID 44925278) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
PubChem CID44925278
Molecular FormulaC24H30ClN3O4S
Molecular Weight492.04 g/mol
Exact Mass491.16
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(CC)CC)C(=O)C3COc4ccccc4O3)sc2c1.Cl
InChIInChI=1S/C24H29N3O4S.ClH/c1-4-26(5-2)13-14-27(23(28)21-16-30-19-9-7-8-10-20(19)31-21)24-25-18-12-11-17(29-6-3)15-22(18)32-24;/h7-12,15,21H,4-6,13-14,16H2,1-3H3;1H
InChIKeyAJSJGQWZSYAMLD-UHFFFAOYSA-N
XLogP4.63
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43959461
(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7577414
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43961869
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44927043
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44929237
(3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41214666
(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7577319
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43963160
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925210
5-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44925225
2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41107231
3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512259

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (CID 44925278) is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is CCOc1ccc2nc(N(CCN(CC)CC)C(=O)C3COc4ccccc4O3)sc2c1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
The InChIKey is AJSJGQWZSYAMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S.ClH/c1-4-26(5-2)13-14-27(23(28)21-16-30-19-9-7-8-10-20(19)31-21)24-25-18-12-11-17(29-6-3)15-22(18)32-24;/h7-12,15,21H,4-6,13-14,16H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride has a molecular weight of 492.04 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is sourced from PubChem (CID 44925278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).