N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride

C22H28ClN3OS2 — CID 44927894

IUPACN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(SC)cc1)c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C22H27N3OS2.ClH/c1-5-24(6-2)13-14-25(21(26)17-8-10-18(27-4)11-9-17)22-23-19-12-7-16(3)15-20(19)28-22;/h7-12,15H,5-6,13-14H2,1-4H3;1H
InChIKeyPUNXHGAQBYATCO-UHFFFAOYSA-N
MW450.07 g/mol
LogP5.74
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride (PubChem CID 44927894) has the molecular formula C22H28ClN3OS2 and a molecular weight of 450.07 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
PubChem CID44927894
Molecular FormulaC22H28ClN3OS2
Molecular Weight450.07 g/mol
Exact Mass449.14
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(SC)cc1)c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C22H27N3OS2.ClH/c1-5-24(6-2)13-14-25(21(26)17-8-10-18(27-4)11-9-17)22-23-19-12-7-16(3)15-20(19)28-22;/h7-12,15H,5-6,13-14H2,1-4H3;1H
InChIKeyPUNXHGAQBYATCO-UHFFFAOYSA-N
XLogP5.74
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.07
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(diethylamino)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41344879
N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947440
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44927930
N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511175
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride
CID 44947463
2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947327
N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924991
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928155
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41344847
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927575
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44924983

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride (CID 44927894) is N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(SC)cc1)c1nc2ccc(C)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride?
The InChIKey is PUNXHGAQBYATCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS2.ClH/c1-5-24(6-2)13-14-25(21(26)17-8-10-18(27-4)11-9-17)22-23-19-12-7-16(3)15-20(19)28-22;/h7-12,15H,5-6,13-14H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride has a molecular weight of 450.07 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44927894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).