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

C21H25FN3O2S+ — CID 8670588

IUPAC3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCOc1ccc2nc(N(CCC[NH+](C)C)C(=O)Cc3ccc(F)cc3)sc2c1
InChIInChI=1S/C21H24FN3O2S/c1-24(2)11-4-12-25(20(26)13-15-5-7-16(22)8-6-15)21-23-18-10-9-17(27-3)14-19(18)28-21/h5-10,14H,4,11-13H2,1-3H3/p+1
InChIKeyGQEIAXNQVVRFIF-UHFFFAOYSA-O
MW402.52 g/mol
LogP2.55
Rot. Bonds8

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

3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 8670588) has the molecular formula C21H25FN3O2S+ and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
PubChem CID8670588
Molecular FormulaC21H25FN3O2S+
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCOc1ccc2nc(N(CCC[NH+](C)C)C(=O)Cc3ccc(F)cc3)sc2c1
InChIInChI=1S/C21H24FN3O2S/c1-24(2)11-4-12-25(20(26)13-15-5-7-16(22)8-6-15)21-23-18-10-9-17(27-3)14-19(18)28-21/h5-10,14H,4,11-13H2,1-3H3/p+1
InChIKeyGQEIAXNQVVRFIF-UHFFFAOYSA-O
XLogP2.55
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670596
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44991283
2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium
CID 8718648
3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium
CID 7512263
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718683
3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670612
2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8670523
3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 8718822
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718667
2-[(4-fluorobenzoyl)-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510632
2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507385

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 8670588) is 3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is COc1ccc2nc(N(CCC[NH+](C)C)C(=O)Cc3ccc(F)cc3)sc2c1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The InChIKey is GQEIAXNQVVRFIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24FN3O2S/c1-24(2)11-4-12-25(20(26)13-15-5-7-16(22)8-6-15)21-23-18-10-9-17(27-3)14-19(18)28-21/h5-10,14H,4,11-13H2,1-3H3/p+1.
What are the key properties of 3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium has a molecular weight of 402.52 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 8670588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).