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

C22H28ClN3OS — CID 44928725

IUPACN-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)N(CCN(C)C)c2nc3cc(C)c(C)cc3s2)c(C)c1.Cl
InChIInChI=1S/C22H27N3OS.ClH/c1-14-7-8-18(17(4)11-14)21(26)25(10-9-24(5)6)22-23-19-12-15(2)16(3)13-20(19)27-22;/h7-8,11-13H,9-10H2,1-6H3;1H
InChIKeyHVWFVXFQCXMCNQ-UHFFFAOYSA-N
MW418.01 g/mol
LogP5.16
Rot. Bonds5

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

N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride (PubChem CID 44928725) has the molecular formula C22H28ClN3OS and a molecular weight of 418.01 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
PubChem CID44928725
Molecular FormulaC22H28ClN3OS
Molecular Weight418.01 g/mol
Exact Mass417.16
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)N(CCN(C)C)c2nc3cc(C)c(C)cc3s2)c(C)c1.Cl
InChIInChI=1S/C22H27N3OS.ClH/c1-14-7-8-18(17(4)11-14)21(26)25(10-9-24(5)6)22-23-19-12-15(2)16(3)13-20(19)27-22;/h7-8,11-13H,9-10H2,1-6H3;1H
InChIKeyHVWFVXFQCXMCNQ-UHFFFAOYSA-N
XLogP5.16
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.01
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7525126
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-dimethylbenzamide
CID 7510615
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947691
N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 7510713
N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922926
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928657
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7525090
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928667
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
CID 41347274
4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41016467
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44924114
N-[3-(dimethylamino)propyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929609

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride (CID 44928725) is N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride is Cc1ccc(C(=O)N(CCN(C)C)c2nc3cc(C)c(C)cc3s2)c(C)c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride?
The InChIKey is HVWFVXFQCXMCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS.ClH/c1-14-7-8-18(17(4)11-14)21(26)25(10-9-24(5)6)22-23-19-12-15(2)16(3)13-20(19)27-22;/h7-8,11-13H,9-10H2,1-6H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride has a molecular weight of 418.01 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 44928725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).