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

C20H22F2N3OS+ — CID 8670612

IUPAC3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)Cc1ccc(F)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C20H21F2N3OS/c1-24(2)11-4-12-25(18(26)13-14-7-9-15(21)10-8-14)20-23-19-16(22)5-3-6-17(19)27-20/h3,5-10H,4,11-13H2,1-2H3/p+1
InChIKeyLSYWXXXZWMQZFL-UHFFFAOYSA-O
MW390.48 g/mol
LogP2.68
Rot. Bonds7

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

3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium (PubChem CID 8670612) has the molecular formula C20H22F2N3OS+ and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
PubChem CID8670612
Molecular FormulaC20H22F2N3OS+
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)Cc1ccc(F)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C20H21F2N3OS/c1-24(2)11-4-12-25(18(26)13-14-7-9-15(21)10-8-14)20-23-19-16(22)5-3-6-17(19)27-20/h3,5-10H,4,11-13H2,1-2H3/p+1
InChIKeyLSYWXXXZWMQZFL-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

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Related Compounds

3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208828
3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670596
3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208834
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577141
3-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208836
3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 8718822
3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208741
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718729
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium
CID 7512419
3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 8670588
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839144
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 41109949

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium (CID 8670612) is 3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=O)Cc1ccc(F)cc1)c1nc2c(F)cccc2s1.
What is the InChIKey of 3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium?
The InChIKey is LSYWXXXZWMQZFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F2N3OS/c1-24(2)11-4-12-25(18(26)13-14-7-9-15(21)10-8-14)20-23-19-16(22)5-3-6-17(19)27-20/h3,5-10H,4,11-13H2,1-2H3/p+1.
What are the key properties of 3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium?
3-[(4-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-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 8670612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).