2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

C22H28FN4OS+ — CID 7489865

IUPAC2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc(N(C)C)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H27FN4OS/c1-5-26(6-2)13-14-27(21(28)16-7-10-18(11-8-16)25(3)4)22-24-19-12-9-17(23)15-20(19)29-22/h7-12,15H,5-6,13-14H2,1-4H3/p+1
InChIKeyHVLOFSSFALWYMD-UHFFFAOYSA-O
MW415.56 g/mol
LogP3.07
Rot. Bonds8

About 2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (PubChem CID 7489865) has the molecular formula C22H28FN4OS+ and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
PubChem CID7489865
Molecular FormulaC22H28FN4OS+
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc(N(C)C)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H27FN4OS/c1-5-26(6-2)13-14-27(21(28)16-7-10-18(11-8-16)25(3)4)22-24-19-12-9-17(23)15-20(19)29-22/h7-12,15H,5-6,13-14H2,1-4H3/p+1
InChIKeyHVLOFSSFALWYMD-UHFFFAOYSA-O
XLogP3.07
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium with MolForge

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Related Compounds

2-[acetyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511318
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7489890
2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511328
2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7208434
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7511394
3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7162474
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507557
4-acetyl-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808644
N-[3-(dimethylamino)propyl]-3,4-difluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43964432
diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7511466
N-[3-(dimethylamino)propyl]-3-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7208614
diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7511464

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (CID 7489865) is 2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)c1ccc(N(C)C)cc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of 2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The InChIKey is HVLOFSSFALWYMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27FN4OS/c1-5-26(6-2)13-14-27(21(28)16-7-10-18(11-8-16)25(3)4)22-24-19-12-9-17(23)15-20(19)29-22/h7-12,15H,5-6,13-14H2,1-4H3/p+1.
What are the key properties of 2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium has a molecular weight of 415.56 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7489865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).