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

C24H32ClN3OS2 — CID 44927930

IUPACN-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1ccc(C(=O)N(CCN(CC)CC)c2nc3ccc(CC)cc3s2)cc1.Cl
InChIInChI=1S/C24H31N3OS2.ClH/c1-5-18-9-14-21-22(17-18)30-24(25-21)27(16-15-26(6-2)7-3)23(28)19-10-12-20(13-11-19)29-8-4;/h9-14,17H,5-8,15-16H2,1-4H3;1H
InChIKeyMDQDBNMHOFMEKT-UHFFFAOYSA-N
MW478.13 g/mol
LogP6.38
Rot. Bonds10

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

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride (PubChem CID 44927930) has the molecular formula C24H32ClN3OS2 and a molecular weight of 478.13 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
PubChem CID44927930
Molecular FormulaC24H32ClN3OS2
Molecular Weight478.13 g/mol
Exact Mass477.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1ccc(C(=O)N(CCN(CC)CC)c2nc3ccc(CC)cc3s2)cc1.Cl
InChIInChI=1S/C24H31N3OS2.ClH/c1-5-18-9-14-21-22(17-18)30-24(25-21)27(16-15-26(6-2)7-3)23(28)19-10-12-20(13-11-19)29-8-4;/h9-14,17H,5-8,15-16H2,1-4H3;1H
InChIKeyMDQDBNMHOFMEKT-UHFFFAOYSA-N
XLogP6.38
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.13
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43959567
N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 41045501
3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925645
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44927894
N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41345306
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 43959614
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 44925651
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070715
2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 43962689
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44925756
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927588
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320277

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride (CID 44927930) is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride is CCSc1ccc(C(=O)N(CCN(CC)CC)c2nc3ccc(CC)cc3s2)cc1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The InChIKey is MDQDBNMHOFMEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS2.ClH/c1-5-18-9-14-21-22(17-18)30-24(25-21)27(16-15-26(6-2)7-3)23(28)19-10-12-20(13-11-19)29-8-4;/h9-14,17H,5-8,15-16H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride has a molecular weight of 478.13 g/mol, XLogP of 6.38, 10 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-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44927930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).