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

C19H21Cl2N3OS2 — CID 44947181

IUPAC4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCSc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(Cl)cc3)sc2c1.Cl
InChIInChI=1S/C19H20ClN3OS2.ClH/c1-22(2)10-11-23(18(24)13-4-6-14(20)7-5-13)19-21-16-9-8-15(25-3)12-17(16)26-19;/h4-9,12H,10-11H2,1-3H3;1H
InChIKeyRZYVLUFIDQILII-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.30
Rot. Bonds6

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

4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44947181) has the molecular formula C19H21Cl2N3OS2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44947181
Molecular FormulaC19H21Cl2N3OS2
Molecular Weight442.44 g/mol
Exact Mass441.05
IUPAC Name4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCSc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(Cl)cc3)sc2c1.Cl
InChIInChI=1S/C19H20ClN3OS2.ClH/c1-22(2)10-11-23(18(24)13-4-6-14(20)7-5-13)19-21-16-9-8-15(25-3)12-17(16)26-19;/h4-9,12H,10-11H2,1-3H3;1H
InChIKeyRZYVLUFIDQILII-UHFFFAOYSA-N
XLogP5.30
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
CID 44947314
N-[2-(dimethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947205
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 44947241
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44927848
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947254
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44931931
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide;hydrochloride
CID 44947318
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44947202
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44929116
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide;hydrochloride
CID 44947217
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]quinoxaline-6-carboxamide
CID 43961902
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44947181) is 4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CSc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(Cl)cc3)sc2c1.Cl.
What is the InChIKey of 4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is RZYVLUFIDQILII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3OS2.ClH/c1-22(2)10-11-23(18(24)13-4-6-14(20)7-5-13)19-21-16-9-8-15(25-3)12-17(16)26-19;/h4-9,12H,10-11H2,1-3H3;1H.
What are the key properties of 4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 442.44 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44947181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).