N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride

C22H28ClN3OS2 — CID 44928444

IUPACN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1cccc(C(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)c1.Cl
InChIInChI=1S/C22H27N3OS2.ClH/c1-6-27-18-9-7-8-17(14-18)21(26)25(13-12-24(4)5)22-23-19-15(2)10-11-16(3)20(19)28-22;/h7-11,14H,6,12-13H2,1-5H3;1H
InChIKeyCYZFJNGUDFZEMD-UHFFFAOYSA-N
MW450.07 g/mol
LogP5.66
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride (PubChem CID 44928444) has the molecular formula C22H28ClN3OS2 and a molecular weight of 450.07 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
PubChem CID44928444
Molecular FormulaC22H28ClN3OS2
Molecular Weight450.07 g/mol
Exact Mass449.14
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1cccc(C(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)c1.Cl
InChIInChI=1S/C22H27N3OS2.ClH/c1-6-27-18-9-7-8-17(14-18)21(26)25(13-12-24(4)5)22-23-19-15(2)10-11-16(3)20(19)28-22;/h7-11,14H,6,12-13H2,1-5H3;1H
InChIKeyCYZFJNGUDFZEMD-UHFFFAOYSA-N
XLogP5.66
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.07
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41046744
N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928136
N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41046808
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methylsulfanylbenzamide;hydrochloride
CID 18577361
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44932137
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
CID 44928239
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41046549
N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7510985
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide
CID 43962810
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride
CID 44931927
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7510997
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride
CID 44928449

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride (CID 44928444) is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride is CCSc1cccc(C(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride?
The InChIKey is CYZFJNGUDFZEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS2.ClH/c1-6-27-18-9-7-8-17(14-18)21(26)25(13-12-24(4)5)22-23-19-15(2)10-11-16(3)20(19)28-22;/h7-11,14H,6,12-13H2,1-5H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride has a molecular weight of 450.07 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44928444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).