N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride

C21H25Cl2N3O3S2 — CID 44929145

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCN(C)C)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc12.Cl
InChIInChI=1S/C21H24ClN3O3S2.ClH/c1-14-11-16(22)13-18-20(14)23-21(29-18)25(10-9-24(2)3)19(26)12-15-5-7-17(8-6-15)30(4,27)28;/h5-8,11,13H,9-10,12H2,1-4H3;1H
InChIKeyCPMWXZBFHXVWGA-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.22
Rot. Bonds7

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride (PubChem CID 44929145) has the molecular formula C21H25Cl2N3O3S2 and a molecular weight of 502.49 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride
PubChem CID44929145
Molecular FormulaC21H25Cl2N3O3S2
Molecular Weight502.49 g/mol
Exact Mass501.07
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCN(C)C)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc12.Cl
InChIInChI=1S/C21H24ClN3O3S2.ClH/c1-14-11-16(22)13-18-20(14)23-21(29-18)25(10-9-24(2)3)19(26)12-15-5-7-17(8-6-15)30(4,27)28;/h5-8,11,13H,9-10,12H2,1-4H3;1H
InChIKeyCPMWXZBFHXVWGA-UHFFFAOYSA-N
XLogP4.22
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methylsulfonylbenzamide
CID 25319124
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 43963395
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44929284
4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44928985
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 8670619
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide
CID 43965628
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
CID 44932501
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 43961512
N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947742
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride
CID 44932541
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44927539
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44929116

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride (CID 44929145) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCN(C)C)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc12.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride?
The InChIKey is CPMWXZBFHXVWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S2.ClH/c1-14-11-16(22)13-18-20(14)23-21(29-18)25(10-9-24(2)3)19(26)12-15-5-7-17(8-6-15)30(4,27)28;/h5-8,11,13H,9-10,12H2,1-4H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride has a molecular weight of 502.49 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 44929145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).