3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

C22H25N4OS+ — CID 7512226

IUPAC3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCCc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C22H24N4OS/c1-4-16-8-11-19-20(14-16)28-22(24-19)26(13-5-12-25(2)3)21(27)18-9-6-17(15-23)7-10-18/h6-11,14H,4-5,12-13H2,1-3H3/p+1
InChIKeySWXQMAGZFNVMCK-UHFFFAOYSA-O
MW393.54 g/mol
LogP2.91
Rot. Bonds7

About 3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 7512226) has the molecular formula C22H25N4OS+ and a molecular weight of 393.54 g/mol. Its IUPAC name is 3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
PubChem CID7512226
Molecular FormulaC22H25N4OS+
Molecular Weight393.54 g/mol
Exact Mass393.17
IUPAC Name3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCCc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C22H24N4OS/c1-4-16-8-11-19-20(14-16)28-22(24-19)26(13-5-12-25(2)3)21(27)18-9-6-17(15-23)7-10-18/h6-11,14H,4-5,12-13H2,1-3H3/p+1
InChIKeySWXQMAGZFNVMCK-UHFFFAOYSA-O
XLogP2.91
TPSA61.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507698
2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7525075
3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium
CID 7512263
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7507673
3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512327
3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7162474
4-(dimethylamino)-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7489892
N-(6-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16799056
4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43963724
3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208586
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
CID 7580165
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 7512226) is 3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is CCc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3ccc(C#N)cc3)sc2c1.
What is the InChIKey of 3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The InChIKey is SWXQMAGZFNVMCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N4OS/c1-4-16-8-11-19-20(14-16)28-22(24-19)26(13-5-12-25(2)3)21(27)18-9-6-17(15-23)7-10-18/h6-11,14H,4-5,12-13H2,1-3H3/p+1.
What are the key properties of 3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium has a molecular weight of 393.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).