2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C21H25Cl2N3OS2 — CID 44947327

IUPAC2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccccc1Cl)c1nc2ccc(SC)cc2s1.Cl
InChIInChI=1S/C21H24ClN3OS2.ClH/c1-4-24(5-2)12-13-25(20(26)16-8-6-7-9-17(16)22)21-23-18-11-10-15(27-3)14-19(18)28-21;/h6-11,14H,4-5,12-13H2,1-3H3;1H
InChIKeyMNAHVVTWTUJIMG-UHFFFAOYSA-N
MW470.49 g/mol
LogP6.08
Rot. Bonds8

About 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44947327) has the molecular formula C21H25Cl2N3OS2 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44947327
Molecular FormulaC21H25Cl2N3OS2
Molecular Weight470.49 g/mol
Exact Mass469.08
IUPAC Name2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccccc1Cl)c1nc2ccc(SC)cc2s1.Cl
InChIInChI=1S/C21H24ClN3OS2.ClH/c1-4-24(5-2)12-13-25(20(26)16-8-6-7-9-17(16)22)21-23-18-11-10-15(27-3)14-19(18)28-21;/h6-11,14H,4-5,12-13H2,1-3H3;1H
InChIKeyMNAHVVTWTUJIMG-UHFFFAOYSA-N
XLogP6.08
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925644
2-chloro-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41016530
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44947342
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride
CID 44947463
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44927894
2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345870
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769059
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
CID 44947446
N-[2-(diethylamino)ethyl]-2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16896530
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947419
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride
CID 44925718
2-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511771

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44947327) is 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccccc1Cl)c1nc2ccc(SC)cc2s1.Cl.
What is the InChIKey of 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is MNAHVVTWTUJIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS2.ClH/c1-4-24(5-2)12-13-25(20(26)16-8-6-7-9-17(16)22)21-23-18-11-10-15(27-3)14-19(18)28-21;/h6-11,14H,4-5,12-13H2,1-3H3;1H.
What are the key properties of 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 470.49 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44947327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).