2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium

C23H23FN3OS+ — CID 7507574

IUPAC2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)Cc1cccc2ccccc12)c1nc2ccc(F)cc2s1
InChIInChI=1S/C23H22FN3OS/c1-26(2)12-13-27(23-25-20-11-10-18(24)15-21(20)29-23)22(28)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-11,15H,12-14H2,1-2H3/p+1
InChIKeyXCGSBOLTMDGBKS-UHFFFAOYSA-O
MW408.52 g/mol
LogP3.31
Rot. Bonds6

About 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium

2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium (PubChem CID 7507574) has the molecular formula C23H23FN3OS+ and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium
PubChem CID7507574
Molecular FormulaC23H23FN3OS+
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)Cc1cccc2ccccc12)c1nc2ccc(F)cc2s1
InChIInChI=1S/C23H22FN3OS/c1-26(2)12-13-27(23-25-20-11-10-18(24)15-21(20)29-23)22(28)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-11,15H,12-14H2,1-2H3/p+1
InChIKeyXCGSBOLTMDGBKS-UHFFFAOYSA-O
XLogP3.31
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-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-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylacetamide
CID 25322647
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 16808282
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-naphthalen-1-ylacetamide
CID 41344813
2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
CID 7294716
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507557
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44925271
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44929779
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 43960854
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 16808279
2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511328
2-[acetyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511318

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium (CID 7507574) is 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium is C[NH+](C)CCN(C(=O)Cc1cccc2ccccc12)c1nc2ccc(F)cc2s1.
What is the InChIKey of 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium?
The InChIKey is XCGSBOLTMDGBKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22FN3OS/c1-26(2)12-13-27(23-25-20-11-10-18(24)15-21(20)29-23)22(28)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-11,15H,12-14H2,1-2H3/p+1.
What are the key properties of 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium?
2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium has a molecular weight of 408.52 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-naphthalen-1-ylacetyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).