N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride

C23H28BrClN4O3S2 — CID 44923337

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccc(Br)cc2s1.Cl
InChIInChI=1S/C23H27BrN4O3S2.ClH/c1-26(2)14-15-28(23-25-20-11-8-18(24)16-21(20)32-23)22(29)17-6-9-19(10-7-17)33(30,31)27-12-4-3-5-13-27;/h6-11,16H,3-5,12-15H2,1-2H3;1H
InChIKeyGPKZZYRXKKAPEC-UHFFFAOYSA-N
MW587.99 g/mol
LogP4.86
Rot. Bonds7

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride (PubChem CID 44923337) has the molecular formula C23H28BrClN4O3S2 and a molecular weight of 587.99 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
PubChem CID44923337
Molecular FormulaC23H28BrClN4O3S2
Molecular Weight587.99 g/mol
Exact Mass586.05
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccc(Br)cc2s1.Cl
InChIInChI=1S/C23H27BrN4O3S2.ClH/c1-26(2)14-15-28(23-25-20-11-8-18(24)16-21(20)32-23)22(29)17-6-9-19(10-7-17)33(30,31)27-12-4-3-5-13-27;/h6-11,16H,3-5,12-15H2,1-2H3;1H
InChIKeyGPKZZYRXKKAPEC-UHFFFAOYSA-N
XLogP4.86
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.99
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958631
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 24892065
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride
CID 53352880
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44947202
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 18576586
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44923363
4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923064
4-(azepan-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 24892606
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935829
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44935813
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44929889
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44924039

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride (CID 44923337) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride is CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccc(Br)cc2s1.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride?
The InChIKey is GPKZZYRXKKAPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3S2.ClH/c1-26(2)14-15-28(23-25-20-11-8-18(24)16-21(20)32-23)22(29)17-6-9-19(10-7-17)33(30,31)27-12-4-3-5-13-27;/h6-11,16H,3-5,12-15H2,1-2H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride has a molecular weight of 587.99 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44923337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).