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

C20H22F2N3OS+ — CID 8670596

IUPAC3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)Cc1ccc(F)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H21F2N3OS/c1-24(2)10-3-11-25(19(26)12-14-4-6-15(21)7-5-14)20-23-17-9-8-16(22)13-18(17)27-20/h4-9,13H,3,10-12H2,1-2H3/p+1
InChIKeyOCSORYHQWBZPQD-UHFFFAOYSA-O
MW390.48 g/mol
LogP2.68
Rot. Bonds7

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

3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium (PubChem CID 8670596) has the molecular formula C20H22F2N3OS+ and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
PubChem CID8670596
Molecular FormulaC20H22F2N3OS+
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)Cc1ccc(F)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H21F2N3OS/c1-24(2)10-3-11-25(19(26)12-14-4-6-15(21)7-5-14)20-23-17-9-8-16(22)13-18(17)27-20/h4-9,13H,3,10-12H2,1-2H3/p+1
InChIKeyOCSORYHQWBZPQD-UHFFFAOYSA-O
XLogP2.68
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 8670588
3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium
CID 7512263
3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670612
2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium
CID 7507574
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 16808282
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839140
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 18583330
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838594
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461770
2-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29070481
2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
CID 7294716
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44935936

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium (CID 8670596) is 3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=O)Cc1ccc(F)cc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of 3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium?
The InChIKey is OCSORYHQWBZPQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F2N3OS/c1-24(2)10-3-11-25(19(26)12-14-4-6-15(21)7-5-14)20-23-17-9-8-16(22)13-18(17)27-20/h4-9,13H,3,10-12H2,1-2H3/p+1.
What are the key properties of 3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium?
3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium has a molecular weight of 390.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 8670596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).