3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium

C22H28N3OS+ — CID 7512263

IUPAC3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium
SMILESCCc1ccc2nc(N(CCC[NH+](C)C)C(=O)Cc3ccccc3)sc2c1
InChIInChI=1S/C22H27N3OS/c1-4-17-11-12-19-20(15-17)27-22(23-19)25(14-8-13-24(2)3)21(26)16-18-9-6-5-7-10-18/h5-7,9-12,15H,4,8,13-14,16H2,1-3H3/p+1
InChIKeyLWVDQUYVNZKIDV-UHFFFAOYSA-O
MW382.55 g/mol
LogP2.97
Rot. Bonds8

About 3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium

3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium (PubChem CID 7512263) has the molecular formula C22H28N3OS+ and a molecular weight of 382.55 g/mol. Its IUPAC name is 3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium
PubChem CID7512263
Molecular FormulaC22H28N3OS+
Molecular Weight382.55 g/mol
Exact Mass382.19
IUPAC Name3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium
SMILESCCc1ccc2nc(N(CCC[NH+](C)C)C(=O)Cc3ccccc3)sc2c1
InChIInChI=1S/C22H27N3OS/c1-4-17-11-12-19-20(15-17)27-22(23-19)25(14-8-13-24(2)3)21(26)16-18-9-6-5-7-10-18/h5-7,9-12,15H,4,8,13-14,16H2,1-3H3/p+1
InChIKeyLWVDQUYVNZKIDV-UHFFFAOYSA-O
XLogP2.97
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-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

3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670596
2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
CID 7294716
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7507713
3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512226
3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 8670588
3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512259
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7507673
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718667
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 18563776
3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577059
2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium
CID 8718648
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
CID 7580165

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium (CID 7512263) is 3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium is CCc1ccc2nc(N(CCC[NH+](C)C)C(=O)Cc3ccccc3)sc2c1.
What is the InChIKey of 3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium?
The InChIKey is LWVDQUYVNZKIDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3OS/c1-4-17-11-12-19-20(15-17)27-22(23-19)25(14-8-13-24(2)3)21(26)16-18-9-6-5-7-10-18/h5-7,9-12,15H,4,8,13-14,16H2,1-3H3/p+1.
What are the key properties of 3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium?
3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium has a molecular weight of 382.55 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).