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

C21H26ClN3O3S2 — CID 44947691

IUPACN-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1.Cl
InChIInChI=1S/C21H25N3O3S2.ClH/c1-14-6-8-17(15(2)12-14)20(25)24(11-10-23(3)4)21-22-18-9-7-16(29(5,26)27)13-19(18)28-21;/h6-9,12-13H,10-11H2,1-5H3;1H
InChIKeyNIMQGPPRQPARGE-UHFFFAOYSA-N
MW468.04 g/mol
LogP3.95
Rot. Bonds6

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

N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44947691) has the molecular formula C21H26ClN3O3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44947691
Molecular FormulaC21H26ClN3O3S2
Molecular Weight468.04 g/mol
Exact Mass467.11
IUPAC NameN-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1.Cl
InChIInChI=1S/C21H25N3O3S2.ClH/c1-14-6-8-17(15(2)12-14)20(25)24(11-10-23(3)4)21-22-18-9-7-16(29(5,26)27)13-19(18)28-21;/h6-9,12-13H,10-11H2,1-5H3;1H
InChIKeyNIMQGPPRQPARGE-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-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44928725
2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278703
N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922926
4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18589749
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
CID 41347274
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947678
5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 18589753
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-dimethylbenzamide
CID 7510615
N-[3-(dimethylamino)propyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929609
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947669
N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44947700

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44947691) is N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is Cc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is NIMQGPPRQPARGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2.ClH/c1-14-6-8-17(15(2)12-14)20(25)24(11-10-23(3)4)21-22-18-9-7-16(29(5,26)27)13-19(18)28-21;/h6-9,12-13H,10-11H2,1-5H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;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]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44947691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).