diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium

C21H25FN3OS+ — CID 7511464

IUPACdiethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc(F)cc1)c1nc2c(C)cccc2s1
InChIInChI=1S/C21H24FN3OS/c1-4-24(5-2)13-14-25(20(26)16-9-11-17(22)12-10-16)21-23-19-15(3)7-6-8-18(19)27-21/h6-12H,4-5,13-14H2,1-3H3/p+1
InChIKeyNERNIAIJVZROSE-UHFFFAOYSA-O
MW386.52 g/mol
LogP3.32
Rot. Bonds7

About diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium

diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium (PubChem CID 7511464) has the molecular formula C21H25FN3OS+ and a molecular weight of 386.52 g/mol. Its IUPAC name is diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
PubChem CID7511464
Molecular FormulaC21H25FN3OS+
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Namediethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc(F)cc1)c1nc2c(C)cccc2s1
InChIInChI=1S/C21H24FN3OS/c1-4-24(5-2)13-14-25(20(26)16-9-11-17(22)12-10-16)21-23-19-15(3)7-6-8-18(19)27-21/h6-12H,4-5,13-14H2,1-3H3/p+1
InChIKeyNERNIAIJVZROSE-UHFFFAOYSA-O
XLogP3.32
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium with MolForge

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Related Compounds

diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7511466
2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507771
2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511500
3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208741
2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511547
2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511512
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925772
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928155
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(naphthalene-2-carbonyl)amino]ethyl]azanium
CID 7507839
4-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7489824
2-[(4-acetylbenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508067
2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511658

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium?
The IUPAC name of diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium (CID 7511464) is diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium is CC[NH+](CC)CCN(C(=O)c1ccc(F)cc1)c1nc2c(C)cccc2s1.
What is the InChIKey of diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium?
The InChIKey is NERNIAIJVZROSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24FN3OS/c1-4-24(5-2)13-14-25(20(26)16-9-11-17(22)12-10-16)21-23-19-15(3)7-6-8-18(19)27-21/h6-12H,4-5,13-14H2,1-3H3/p+1.
What are the key properties of diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium?
diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium has a molecular weight of 386.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium is sourced from PubChem (CID 7511464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).