N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

C18H18BrCl2N3OS — CID 44923323

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1cccc(Cl)c1)c1nc2ccc(Br)cc2s1.Cl
InChIInChI=1S/C18H17BrClN3OS.ClH/c1-22(2)8-9-23(17(24)12-4-3-5-14(20)10-12)18-21-15-7-6-13(19)11-16(15)25-18;/h3-7,10-11H,8-9H2,1-2H3;1H
InChIKeyKZPLKNKFHDKGCY-UHFFFAOYSA-N
MW475.24 g/mol
LogP5.34
Rot. Bonds5

About N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44923323) has the molecular formula C18H18BrCl2N3OS and a molecular weight of 475.24 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
PubChem CID44923323
Molecular FormulaC18H18BrCl2N3OS
Molecular Weight475.24 g/mol
Exact Mass472.97
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1cccc(Cl)c1)c1nc2ccc(Br)cc2s1.Cl
InChIInChI=1S/C18H17BrClN3OS.ClH/c1-22(2)8-9-23(17(24)12-4-3-5-14(20)10-12)18-21-15-7-6-13(19)11-16(15)25-18;/h3-7,10-11H,8-9H2,1-2H3;1H
InChIKeyKZPLKNKFHDKGCY-UHFFFAOYSA-N
XLogP5.34
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.24
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923398
N-(1,3-benzothiazol-2-yl)-3-chloro-N-[3-(dimethylamino)propyl]benzamide
CID 7577445
3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928646
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-fluorobenzamide
CID 16799074
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide;hydrochloride
CID 44923384
3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925645
3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923933
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16808696
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride
CID 44923397
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide
CID 43963700
3-chloro-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16834566
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[2-(dimethylamino)ethyl]acetamide;hydrochloride
CID 44919475

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (CID 44923323) is N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is CN(C)CCN(C(=O)c1cccc(Cl)c1)c1nc2ccc(Br)cc2s1.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The InChIKey is KZPLKNKFHDKGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3OS.ClH/c1-22(2)8-9-23(17(24)12-4-3-5-14(20)10-12)18-21-15-7-6-13(19)11-16(15)25-18;/h3-7,10-11H,8-9H2,1-2H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 475.24 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44923323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).