2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

C21H23N4OS+ — CID 7525075

IUPAC2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCc1cc2nc(N(CC[NH+](C)C)C(=O)c3ccc(C#N)cc3)sc2cc1C
InChIInChI=1S/C21H22N4OS/c1-14-11-18-19(12-15(14)2)27-21(23-18)25(10-9-24(3)4)20(26)17-7-5-16(13-22)6-8-17/h5-8,11-12H,9-10H2,1-4H3/p+1
InChIKeyLPIBVQJYNJIDIL-UHFFFAOYSA-O
MW379.51 g/mol
LogP2.58
Rot. Bonds5

About 2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7525075) has the molecular formula C21H23N4OS+ and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7525075
Molecular FormulaC21H23N4OS+
Molecular Weight379.51 g/mol
Exact Mass379.16
IUPAC Name2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCc1cc2nc(N(CC[NH+](C)C)C(=O)c3ccc(C#N)cc3)sc2cc1C
InChIInChI=1S/C21H22N4OS/c1-14-11-18-19(12-15(14)2)27-21(23-18)25(10-9-24(3)4)20(26)17-7-5-16(13-22)6-8-17/h5-8,11-12H,9-10H2,1-4H3/p+1
InChIKeyLPIBVQJYNJIDIL-UHFFFAOYSA-O
XLogP2.58
TPSA61.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507698
3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512226
4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41016467
2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7525157
2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7510570
3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512327
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928657
2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium
CID 7525079
3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7525227
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7525090
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 7525104
2-[(4-acetylbenzoyl)-(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208068

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7525075) is 2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is Cc1cc2nc(N(CC[NH+](C)C)C(=O)c3ccc(C#N)cc3)sc2cc1C.
What is the InChIKey of 2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is LPIBVQJYNJIDIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N4OS/c1-14-11-18-19(12-15(14)2)27-21(23-18)25(10-9-24(3)4)20(26)17-7-5-16(13-22)6-8-17/h5-8,11-12H,9-10H2,1-4H3/p+1.
What are the key properties of 2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 379.51 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7525075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).