N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride

C24H32ClN3OS2 — CID 44928598

IUPACN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(C)c(C)ccc3s2)cc1.Cl
InChIInChI=1S/C24H31N3OS2.ClH/c1-6-26(7-2)15-16-27(23(28)19-10-12-20(13-11-19)29-8-3)24-25-22-18(5)17(4)9-14-21(22)30-24;/h9-14H,6-8,15-16H2,1-5H3;1H
InChIKeyVIQSIJAXKKPFKP-UHFFFAOYSA-N
MW478.13 g/mol
LogP6.44
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride (PubChem CID 44928598) has the molecular formula C24H32ClN3OS2 and a molecular weight of 478.13 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
PubChem CID44928598
Molecular FormulaC24H32ClN3OS2
Molecular Weight478.13 g/mol
Exact Mass477.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(C)c(C)ccc3s2)cc1.Cl
InChIInChI=1S/C24H31N3OS2.ClH/c1-6-26(7-2)15-16-27(23(28)19-10-12-20(13-11-19)29-8-3)24-25-22-18(5)17(4)9-14-21(22)30-24;/h9-14H,6-8,15-16H2,1-5H3;1H
InChIKeyVIQSIJAXKKPFKP-UHFFFAOYSA-N
XLogP6.44
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.13
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride
CID 44926742
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 44926764
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 41346234
4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16798981
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide
CID 43962792
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 25322034
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-diethoxybenzamide
CID 43961113
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928155
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41346274
2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926763
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 41026598
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928466

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride (CID 44928598) is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride is CCSc1ccc(C(=O)N(CCN(CC)CC)c2nc3c(C)c(C)ccc3s2)cc1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The InChIKey is VIQSIJAXKKPFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS2.ClH/c1-6-26(7-2)15-16-27(23(28)19-10-12-20(13-11-19)29-8-3)24-25-22-18(5)17(4)9-14-21(22)30-24;/h9-14H,6-8,15-16H2,1-5H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride has a molecular weight of 478.13 g/mol, XLogP of 6.44, 9 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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44928598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).