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

C22H28N3OS2+ — CID 7510870

IUPAC2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
SMILESCc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)CCSc3ccccc3)sc2c1
InChIInChI=1S/C22H27N3OS2/c1-16-14-17(2)21-19(15-16)28-22(23-21)25(12-11-24(3)4)20(26)10-13-27-18-8-6-5-7-9-18/h5-9,14-15H,10-13H2,1-4H3/p+1
InChIKeyXXOPDAXROJYCQU-UHFFFAOYSA-O
MW414.62 g/mol
LogP3.57
Rot. Bonds8

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

2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium (PubChem CID 7510870) has the molecular formula C22H28N3OS2+ and a molecular weight of 414.62 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
PubChem CID7510870
Molecular FormulaC22H28N3OS2+
Molecular Weight414.62 g/mol
Exact Mass414.17
IUPAC Name2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
SMILESCc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)CCSc3ccccc3)sc2c1
InChIInChI=1S/C22H27N3OS2/c1-16-14-17(2)21-19(15-16)28-22(23-21)25(12-11-24(3)4)20(26)10-13-27-18-8-6-5-7-9-18/h5-9,14-15H,10-13H2,1-4H3/p+1
InChIKeyXXOPDAXROJYCQU-UHFFFAOYSA-O
XLogP3.57
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
CID 7208339
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium
CID 7208003
2-[acetyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510786
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
CID 7580358
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30462329
2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510796
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937563
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 7512310
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 25319102
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
CID 44894383
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 43963085
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 29138386

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium (CID 7510870) is 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium is Cc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)CCSc3ccccc3)sc2c1.
What is the InChIKey of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium?
The InChIKey is XXOPDAXROJYCQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3OS2/c1-16-14-17(2)21-19(15-16)28-22(23-21)25(12-11-24(3)4)20(26)10-13-27-18-8-6-5-7-9-18/h5-9,14-15H,10-13H2,1-4H3/p+1.
What are the key properties of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium?
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium has a molecular weight of 414.62 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7510870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).