3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C20H23BrClN3OS — CID 44928646

IUPAC3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCc1cc2nc(N(CCN(C)C)C(=O)c3cccc(Br)c3)sc2cc1C.Cl
InChIInChI=1S/C20H22BrN3OS.ClH/c1-13-10-17-18(11-14(13)2)26-20(22-17)24(9-8-23(3)4)19(25)15-6-5-7-16(21)12-15;/h5-7,10-12H,8-9H2,1-4H3;1H
InChIKeyVMTIUGJRWNKNBR-UHFFFAOYSA-N
MW468.85 g/mol
LogP5.31
Rot. Bonds5

About 3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44928646) has the molecular formula C20H23BrClN3OS and a molecular weight of 468.85 g/mol. Its IUPAC name is 3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44928646
Molecular FormulaC20H23BrClN3OS
Molecular Weight468.85 g/mol
Exact Mass467.04
IUPAC Name3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCc1cc2nc(N(CCN(C)C)C(=O)c3cccc(Br)c3)sc2cc1C.Cl
InChIInChI=1S/C20H22BrN3OS.ClH/c1-13-10-17-18(11-14(13)2)26-20(22-17)24(9-8-23(3)4)19(25)15-6-5-7-16(21)12-15;/h5-7,10-12H,8-9H2,1-4H3;1H
InChIKeyVMTIUGJRWNKNBR-UHFFFAOYSA-N
XLogP5.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.85
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41016467
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7525090
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide;hydrochloride
CID 44932223
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928657
N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923323
3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41344409
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
CID 44928677
3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44930586
3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44924789
3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923933
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923398
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide;hydrochloride
CID 44923384

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44928646) is 3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is Cc1cc2nc(N(CCN(C)C)C(=O)c3cccc(Br)c3)sc2cc1C.Cl.
What is the InChIKey of 3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is VMTIUGJRWNKNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3OS.ClH/c1-13-10-17-18(11-14(13)2)26-20(22-17)24(9-8-23(3)4)19(25)15-6-5-7-16(21)12-15;/h5-7,10-12H,8-9H2,1-4H3;1H.
What are the key properties of 3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 468.85 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44928646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).