3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium

C21H25ClN3O2S+ — CID 7512473

IUPAC3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)CCOc1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H24ClN3O2S/c1-24(2)13-7-14-25(19(26)12-15-27-16-8-4-3-5-9-16)21-23-20-17(22)10-6-11-18(20)28-21/h3-6,8-11H,7,12-15H2,1-2H3/p+1
InChIKeyGYMRLNUJTKSKEX-UHFFFAOYSA-O
MW418.97 g/mol
LogP3.29
Rot. Bonds9

About 3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium

3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium (PubChem CID 7512473) has the molecular formula C21H25ClN3O2S+ and a molecular weight of 418.97 g/mol. Its IUPAC name is 3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
PubChem CID7512473
Molecular FormulaC21H25ClN3O2S+
Molecular Weight418.97 g/mol
Exact Mass418.14
IUPAC Name3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)CCOc1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H24ClN3O2S/c1-24(2)13-7-14-25(19(26)12-15-27-16-8-4-3-5-9-16)21-23-20-17(22)10-6-11-18(20)28-21/h3-6,8-11H,7,12-15H2,1-2H3/p+1
InChIKeyGYMRLNUJTKSKEX-UHFFFAOYSA-O
XLogP3.29
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7512678
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium
CID 7208127
3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7208712
3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512481
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7208199
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511487
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7512749
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylacetamide
CID 7512489
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride
CID 44932438
3-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208836
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 41343917
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 8670797

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium (CID 7512473) is 3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=O)CCOc1ccccc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of 3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium?
The InChIKey is GYMRLNUJTKSKEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24ClN3O2S/c1-24(2)13-7-14-25(19(26)12-15-27-16-8-4-3-5-9-16)21-23-20-17(22)10-6-11-18(20)28-21/h3-6,8-11H,7,12-15H2,1-2H3/p+1.
What are the key properties of 3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium?
3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium has a molecular weight of 418.97 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).