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

C23H30N3O3S+ — CID 8718822

IUPAC3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCCOc1ccc(CC(=O)N(CCC[NH+](C)C)c2nc3c(OC)cccc3s2)cc1
InChIInChI=1S/C23H29N3O3S/c1-5-29-18-12-10-17(11-13-18)16-21(27)26(15-7-14-25(2)3)23-24-22-19(28-4)8-6-9-20(22)30-23/h6,8-13H,5,7,14-16H2,1-4H3/p+1
InChIKeyDOEVHWHABDKOKL-UHFFFAOYSA-O
MW428.58 g/mol
LogP2.81
Rot. Bonds10

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

3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 8718822) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
PubChem CID8718822
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Name3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCCOc1ccc(CC(=O)N(CCC[NH+](C)C)c2nc3c(OC)cccc3s2)cc1
InChIInChI=1S/C23H29N3O3S/c1-5-29-18-12-10-17(11-13-18)16-21(27)26(15-7-14-25(2)3)23-24-22-19(28-4)8-6-9-20(22)30-23/h6,8-13H,5,7,14-16H2,1-4H3/p+1
InChIKeyDOEVHWHABDKOKL-UHFFFAOYSA-O
XLogP2.81
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670612
2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
CID 7208168
2-[[2-(4-chlorophenoxy)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507912
3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208792
3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512327
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
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide chloride
CID 53351116
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 44991441
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium
CID 8718834
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide;hydrochloride
CID 18581467
3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512481

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 8718822) is 3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is CCOc1ccc(CC(=O)N(CCC[NH+](C)C)c2nc3c(OC)cccc3s2)cc1.
What is the InChIKey of 3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The InChIKey is DOEVHWHABDKOKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-5-29-18-12-10-17(11-13-18)16-21(27)26(15-7-14-25(2)3)23-24-22-19(28-4)8-6-9-20(22)30-23/h6,8-13H,5,7,14-16H2,1-4H3/p+1.
What are the key properties of 3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium has a molecular weight of 428.58 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 8718822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).