2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

C22H28N3O2S+ — CID 8670523

IUPAC2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCOc1ccc2nc(N(CC[NH+](C)C)C(=O)Cc3ccc(C)cc3C)sc2c1
InChIInChI=1S/C22H27N3O2S/c1-15-6-7-17(16(2)12-15)13-21(26)25(11-10-24(3)4)22-23-19-9-8-18(27-5)14-20(19)28-22/h6-9,12,14H,10-11,13H2,1-5H3/p+1
InChIKeyFFPIRXOZAKRMOP-UHFFFAOYSA-O
MW398.55 g/mol
LogP2.64
Rot. Bonds7

About 2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 8670523) has the molecular formula C22H28N3O2S+ and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID8670523
Molecular FormulaC22H28N3O2S+
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC Name2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCOc1ccc2nc(N(CC[NH+](C)C)C(=O)Cc3ccc(C)cc3C)sc2c1
InChIInChI=1S/C22H27N3O2S/c1-15-6-7-17(16(2)12-15)13-21(26)25(11-10-24(3)4)22-23-19-9-8-18(27-5)14-20(19)28-22/h6-9,12,14H,10-11,13H2,1-5H3/p+1
InChIKeyFFPIRXOZAKRMOP-UHFFFAOYSA-O
XLogP2.64
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-[(3-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507220
2-(2,4-dimethylphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44935397
2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507385
2-[(2,4-dimethylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511279
2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507360
2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507378
3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 8670588
2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium
CID 8718648
2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride
CID 44992418
2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507341
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507376

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 8670523) is 2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is COc1ccc2nc(N(CC[NH+](C)C)C(=O)Cc3ccc(C)cc3C)sc2c1.
What is the InChIKey of 2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is FFPIRXOZAKRMOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O2S/c1-15-6-7-17(16(2)12-15)13-21(26)25(11-10-24(3)4)22-23-19-9-8-18(27-5)14-20(19)28-22/h6-9,12,14H,10-11,13H2,1-5H3/p+1.
What are the key properties of 2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 398.55 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 8670523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).