N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride

C20H22BrCl2N3O2S — CID 44929993

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
SMILESCN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2ccc(Br)cc2s1.Cl
InChIInChI=1S/C20H21BrClN3O2S.ClH/c1-24(2)10-3-11-25(19(26)13-27-16-7-5-15(22)6-8-16)20-23-17-9-4-14(21)12-18(17)28-20;/h4-9,12H,3,10-11,13H2,1-2H3;1H
InChIKeyBLGPLXSCLFAHQC-UHFFFAOYSA-N
MW519.29 g/mol
LogP5.50
Rot. Bonds8

About N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride (PubChem CID 44929993) has the molecular formula C20H22BrCl2N3O2S and a molecular weight of 519.29 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
PubChem CID44929993
Molecular FormulaC20H22BrCl2N3O2S
Molecular Weight519.29 g/mol
Exact Mass517.00
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
SMILESCN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2ccc(Br)cc2s1.Cl
InChIInChI=1S/C20H21BrClN3O2S.ClH/c1-24(2)10-3-11-25(19(26)13-27-16-7-5-15(22)6-8-16)20-23-17-9-4-14(21)12-18(17)28-20;/h4-9,12H,3,10-11,13H2,1-2H3;1H
InChIKeyBLGPLXSCLFAHQC-UHFFFAOYSA-N
XLogP5.50
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.29
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 43964545
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide
CID 43964795
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenoxyacetamide;hydrochloride
CID 18563772
2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44922965
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)acetamide
CID 43964572
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide
CID 43960686
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512201
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide
CID 43959509
2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide chloride
CID 53351247
N-(6-bromo-1,3-benzothiazol-2-yl)-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 43964713
2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507360
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;hydrochloride
CID 18577432

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride (CID 44929993) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride is CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2ccc(Br)cc2s1.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride?
The InChIKey is BLGPLXSCLFAHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O2S.ClH/c1-24(2)10-3-11-25(19(26)13-27-16-7-5-15(22)6-8-16)20-23-17-9-4-14(21)12-18(17)28-20;/h4-9,12H,3,10-11,13H2,1-2H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride has a molecular weight of 519.29 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride is sourced from PubChem (CID 44929993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).