N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride

C21H24ClN3O3S — CID 44924114

IUPACN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride
SMILESCc1ccc(C)c(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)c1.Cl
InChIInChI=1S/C21H23N3O3S.ClH/c1-13-5-6-14(2)15(9-13)20(25)24(8-7-23(3)4)21-22-16-10-17-18(27-12-26-17)11-19(16)28-21;/h5-6,9-11H,7-8,12H2,1-4H3;1H
InChIKeyRYBBYOKZJUHHLB-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.27
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride (PubChem CID 44924114) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride
PubChem CID44924114
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC NameN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride
SMILESCc1ccc(C)c(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)c1.Cl
InChIInChI=1S/C21H23N3O3S.ClH/c1-13-5-6-14(2)15(9-13)20(25)24(8-7-23(3)4)21-22-16-10-17-18(27-12-26-17)11-19(16)28-21;/h5-6,9-11H,7-8,12H2,1-4H3;1H
InChIKeyRYBBYOKZJUHHLB-UHFFFAOYSA-N
XLogP4.27
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922926
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7525126
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-dimethylbenzamide
CID 7510615
2-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 7510511
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
CID 7577329
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44928725
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)naphthalene-2-carboxamide;hydrochloride
CID 44924089
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44924084
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-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylbenzamide;hydrochloride
CID 44930667
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride
CID 44929959
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 40995611

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride (CID 44924114) is N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride is Cc1ccc(C)c(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride?
The InChIKey is RYBBYOKZJUHHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S.ClH/c1-13-5-6-14(2)15(9-13)20(25)24(8-7-23(3)4)21-22-16-10-17-18(27-12-26-17)11-19(16)28-21;/h5-6,9-11H,7-8,12H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 4.27, 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-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 44924114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).