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

C22H26ClN3O2S — CID 44928657

IUPAC4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc(C)c(C)cc3s2)cc1.Cl
InChIInChI=1S/C22H25N3O2S.ClH/c1-14-12-19-20(13-15(14)2)28-22(23-19)25(11-10-24(4)5)21(27)18-8-6-17(7-9-18)16(3)26;/h6-9,12-13H,10-11H2,1-5H3;1H
InChIKeyKWTJEVJVDHMVOU-UHFFFAOYSA-N
MW431.99 g/mol
LogP4.75
Rot. Bonds6

About 4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44928657) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44928657
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc(C)c(C)cc3s2)cc1.Cl
InChIInChI=1S/C22H25N3O2S.ClH/c1-14-12-19-20(13-15(14)2)28-22(23-19)25(11-10-24(4)5)21(27)18-8-6-17(7-9-18)16(3)26;/h6-9,12-13H,10-11H2,1-5H3;1H
InChIKeyKWTJEVJVDHMVOU-UHFFFAOYSA-N
XLogP4.75
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 7525104
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44928725
3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928646
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7525204
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924487
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7525126
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 18577415
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16808696
4-acetyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808644

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44928657) is 4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc(C)c(C)cc3s2)cc1.Cl.
What is the InChIKey of 4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is KWTJEVJVDHMVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S.ClH/c1-14-12-19-20(13-15(14)2)28-22(23-19)25(11-10-24(4)5)21(27)18-8-6-17(7-9-18)16(3)26;/h6-9,12-13H,10-11H2,1-5H3;1H.
What are the key properties of 4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 431.99 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44928657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).