N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide

C23H26N3O2S+ — CID 2683000

IUPACN-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2nc3c(s2)C[NH+](Cc2ccccc2)CC3)c(C)c1
InChIInChI=1S/C23H25N3O2S/c1-16-8-9-20(17(2)12-16)28-15-22(27)25-23-24-19-10-11-26(14-21(19)29-23)13-18-6-4-3-5-7-18/h3-9,12H,10-11,13-15H2,1-2H3,(H,24,25,27)/p+1
InChIKeyMRGZRELIWVYVEG-UHFFFAOYSA-O
MW408.55 g/mol
LogP2.92
Rot. Bonds6

About N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide

N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide (PubChem CID 2683000) has the molecular formula C23H26N3O2S+ and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide
PubChem CID2683000
Molecular FormulaC23H26N3O2S+
Molecular Weight408.55 g/mol
Exact Mass408.17
IUPAC NameN-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2nc3c(s2)C[NH+](Cc2ccccc2)CC3)c(C)c1
InChIInChI=1S/C23H25N3O2S/c1-16-8-9-20(17(2)12-16)28-15-22(27)25-23-24-19-10-11-26(14-21(19)29-23)13-18-6-4-3-5-7-18/h3-9,12H,10-11,13-15H2,1-2H3,(H,24,25,27)/p+1
InChIKeyMRGZRELIWVYVEG-UHFFFAOYSA-O
XLogP2.92
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(3-ethylphenoxy)acetamide
CID 2635803
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-methylbenzamide
CID 8550745
N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide
CID 2682986
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)pyrazine-2-carboxamide
CID 8890951
2-(2,4-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836392
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2386259
(3S)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8012341
2-(2,4-dimethylphenoxy)-N-(2-sulfanylphenyl)acetamide
CID 23932880
N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide
CID 7292914
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoic acid
CID 45426301
2-(2,4-dimethylphenoxy)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 24982533
2-(2,4-dimethylphenoxy)-N-pyrimidin-2-ylacetamide
CID 891327

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide?
The IUPAC name of N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide (CID 2683000) is N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2nc3c(s2)C[NH+](Cc2ccccc2)CC3)c(C)c1.
What is the InChIKey of N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide?
The InChIKey is MRGZRELIWVYVEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O2S/c1-16-8-9-20(17(2)12-16)28-15-22(27)25-23-24-19-10-11-26(14-21(19)29-23)13-18-6-4-3-5-7-18/h3-9,12H,10-11,13-15H2,1-2H3,(H,24,25,27)/p+1.
What are the key properties of N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide?
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide has a molecular weight of 408.55 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 2683000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).