3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride

C20H21BrClN3O3S — CID 44930586

IUPAC3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1cccc(Br)c1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIInChI=1S/C20H20BrN3O3S.ClH/c1-23(2)7-4-8-24(19(25)13-5-3-6-14(21)9-13)20-22-15-10-16-17(27-12-26-16)11-18(15)28-20;/h3,5-6,9-11H,4,7-8,12H2,1-2H3;1H
InChIKeyMSYWDWVZHOMFKX-UHFFFAOYSA-N
MW498.83 g/mol
LogP4.81
Rot. Bonds6

About 3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride

3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (PubChem CID 44930586) has the molecular formula C20H21BrClN3O3S and a molecular weight of 498.83 g/mol. Its IUPAC name is 3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
PubChem CID44930586
Molecular FormulaC20H21BrClN3O3S
Molecular Weight498.83 g/mol
Exact Mass497.02
IUPAC Name3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1cccc(Br)c1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIInChI=1S/C20H20BrN3O3S.ClH/c1-23(2)7-4-8-24(19(25)13-5-3-6-14(21)9-13)20-22-15-10-16-17(27-12-26-16)11-18(15)28-20;/h3,5-6,9-11H,4,7-8,12H2,1-2H3;1H
InChIKeyMSYWDWVZHOMFKX-UHFFFAOYSA-N
XLogP4.81
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.83
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 41345761
4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 24892069
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide
CID 18564029
methyl 4-[3-(dimethylamino)propyl-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)carbamoyl]benzoate;hydrochloride
CID 44930618
3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44924072
3-bromo-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345882
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)naphthalene-2-carboxamide;hydrochloride
CID 44924089
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 24892584
3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928646
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide chloride
CID 53352868
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride
CID 44930653
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)furan-2-carboxamide
CID 7512515

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?
The IUPAC name of 3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (CID 44930586) is 3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.
What is the SMILES notation for 3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?
The canonical SMILES for 3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is CN(C)CCCN(C(=O)c1cccc(Br)c1)c1nc2cc3c(cc2s1)OCO3.Cl.
What is the InChIKey of 3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?
The InChIKey is MSYWDWVZHOMFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3S.ClH/c1-23(2)7-4-8-24(19(25)13-5-3-6-14(21)9-13)20-22-15-10-16-17(27-12-26-16)11-18(15)28-20;/h3,5-6,9-11H,4,7-8,12H2,1-2H3;1H.
What are the key properties of 3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?
3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride has a molecular weight of 498.83 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is sourced from PubChem (CID 44930586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).