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

C21H26ClN3O3S2 — CID 44928449

IUPACN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride
SMILESCc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12.Cl
InChIInChI=1S/C21H25N3O3S2.ClH/c1-14-6-7-15(2)19-18(14)22-21(28-19)24(13-12-23(3)4)20(25)16-8-10-17(11-9-16)29(5,26)27;/h6-11H,12-13H2,1-5H3;1H
InChIKeySPKRDNXKAJBRAL-UHFFFAOYSA-N
MW468.04 g/mol
LogP3.95
Rot. Bonds6

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

N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride (PubChem CID 44928449) has the molecular formula C21H26ClN3O3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride
PubChem CID44928449
Molecular FormulaC21H26ClN3O3S2
Molecular Weight468.04 g/mol
Exact Mass467.11
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride
SMILESCc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12.Cl
InChIInChI=1S/C21H25N3O3S2.ClH/c1-14-6-7-15(2)19-18(14)22-21(28-19)24(13-12-23(3)4)20(25)16-8-10-17(11-9-16)29(5,26)27;/h6-11H,12-13H2,1-5H3;1H
InChIKeySPKRDNXKAJBRAL-UHFFFAOYSA-N
XLogP3.95
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41046521
4-[cyclopropyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41364676
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115310
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41047022
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41046883
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44932136
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44932137
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride
CID 44928441
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115770
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
CID 44928444
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7510997
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride
CID 44928540

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride (CID 44928449) is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride is Cc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride?
The InChIKey is SPKRDNXKAJBRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2.ClH/c1-14-6-7-15(2)19-18(14)22-21(28-19)24(13-12-23(3)4)20(25)16-8-10-17(11-9-16)29(5,26)27;/h6-11H,12-13H2,1-5H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride has a molecular weight of 468.04 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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)-4-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44928449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).