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

C21H23N4O2S+ — CID 7512327

IUPAC3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCOc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(C#N)cc3)nc12
InChIInChI=1S/C21H22N4O2S/c1-24(2)12-5-13-25(20(26)16-10-8-15(14-22)9-11-16)21-23-19-17(27-3)6-4-7-18(19)28-21/h4,6-11H,5,12-13H2,1-3H3/p+1
InChIKeyJQNKGYVESUNIHS-UHFFFAOYSA-O
MW395.51 g/mol
LogP2.36
Rot. Bonds7

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

3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 7512327) has the molecular formula C21H23N4O2S+ and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
PubChem CID7512327
Molecular FormulaC21H23N4O2S+
Molecular Weight395.51 g/mol
Exact Mass395.15
IUPAC Name3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCOc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(C#N)cc3)nc12
InChIInChI=1S/C21H22N4O2S/c1-24(2)12-5-13-25(20(26)16-10-8-15(14-22)9-11-16)21-23-19-17(27-3)6-4-7-18(19)28-21/h4,6-11H,5,12-13H2,1-3H3/p+1
InChIKeyJQNKGYVESUNIHS-UHFFFAOYSA-O
XLogP2.36
TPSA70.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208792
4-cyano-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808349
3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 8718822
methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347434
3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208741
3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512226
4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41347449
3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512481
4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923636
2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511547
2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7525075
3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208834

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 7512327) is 3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is COc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(C#N)cc3)nc12.
What is the InChIKey of 3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The InChIKey is JQNKGYVESUNIHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N4O2S/c1-24(2)12-5-13-25(20(26)16-10-8-15(14-22)9-11-16)21-23-19-17(27-3)6-4-7-18(19)28-21/h4,6-11H,5,12-13H2,1-3H3/p+1.
What are the key properties of 3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium has a molecular weight of 395.51 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).