3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium

C21H25ClN3O2S+ — CID 7208712

IUPAC3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)CCOc1ccccc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H24ClN3O2S/c1-24(2)12-6-13-25(20(26)11-14-27-17-7-4-3-5-8-17)21-23-18-10-9-16(22)15-19(18)28-21/h3-5,7-10,15H,6,11-14H2,1-2H3/p+1
InChIKeyJIHNRGCSWVODFQ-UHFFFAOYSA-O
MW418.97 g/mol
LogP3.29
Rot. Bonds9

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

3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium (PubChem CID 7208712) has the molecular formula C21H25ClN3O2S+ and a molecular weight of 418.97 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
PubChem CID7208712
Molecular FormulaC21H25ClN3O2S+
Molecular Weight418.97 g/mol
Exact Mass418.14
IUPAC Name3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)CCOc1ccccc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H24ClN3O2S/c1-24(2)12-6-13-25(20(26)11-14-27-17-7-4-3-5-8-17)21-23-18-10-9-16(22)15-19(18)28-21/h3-5,7-10,15H,6,11-14H2,1-2H3/p+1
InChIKeyJIHNRGCSWVODFQ-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-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7512473
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7507713
3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577059
3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7512678
2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7510532
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511183
3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium
CID 7512184
3-[(6-chloro-1,3-benzothiazol-2-yl)-(furan-2-carbonyl)amino]propyl-dimethylazanium
CID 7208705
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride
CID 44932438
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium
CID 7208127
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide
CID 43964795

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium (CID 7208712) is 3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=O)CCOc1ccccc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium?
The InChIKey is JIHNRGCSWVODFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24ClN3O2S/c1-24(2)12-6-13-25(20(26)11-14-27-17-7-4-3-5-8-17)21-23-18-10-9-16(22)15-19(18)28-21/h3-5,7-10,15H,6,11-14H2,1-2H3/p+1.
What are the key properties of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium?
3-[(6-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-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7208712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).