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

C21H23BrClN3O2S — CID 16808696

IUPAC4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
SMILESCC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C21H22BrN3O2S.ClH/c1-14(26)15-5-7-16(8-6-15)20(27)25(12-4-11-24(2)3)21-23-18-10-9-17(22)13-19(18)28-21;/h5-10,13H,4,11-12H2,1-3H3;1H
InChIKeyGBUNXSUCNNJUAJ-UHFFFAOYSA-N
MW496.86 g/mol
LogP5.28
Rot. Bonds7

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

4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (PubChem CID 16808696) has the molecular formula C21H23BrClN3O2S and a molecular weight of 496.86 g/mol. Its IUPAC name is 4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
PubChem CID16808696
Molecular FormulaC21H23BrClN3O2S
Molecular Weight496.86 g/mol
Exact Mass495.04
IUPAC Name4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
SMILESCC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C21H22BrN3O2S.ClH/c1-14(26)15-5-7-16(8-6-15)20(27)25(12-4-11-24(2)3)21-23-18-10-9-17(22)13-19(18)28-21;/h5-10,13H,4,11-12H2,1-3H3;1H
InChIKeyGBUNXSUCNNJUAJ-UHFFFAOYSA-N
XLogP5.28
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.86
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808644
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride
CID 44930035
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
CID 18563986
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512201
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-fluorobenzamide
CID 16799074
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923398
4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44930767
N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923336
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 24892065
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
CID 41347274
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

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
The IUPAC name of 4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (CID 16808696) is 4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.
What is the SMILES notation for 4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
The canonical SMILES for 4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is CC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl.
What is the InChIKey of 4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
The InChIKey is GBUNXSUCNNJUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S.ClH/c1-14(26)15-5-7-16(8-6-15)20(27)25(12-4-11-24(2)3)21-23-18-10-9-17(22)13-19(18)28-21;/h5-10,13H,4,11-12H2,1-3H3;1H.
What are the key properties of 4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride has a molecular weight of 496.86 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is sourced from PubChem (CID 16808696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).