2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide

C21H25NO3S2 — CID 9263825

IUPAC2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)COc1ccccc1C1SCCS1
InChIInChI=1S/C21H25NO3S2/c1-14-8-9-18(24-3)17(12-14)15(2)22-20(23)13-25-19-7-5-4-6-16(19)21-26-10-11-27-21/h4-9,12,15,21H,10-11,13H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyJQYTVRBRFUBRLE-HNNXBMFYSA-N
MW403.57 g/mol
LogP4.74
Rot. Bonds7

About 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide

2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide (PubChem CID 9263825) has the molecular formula C21H25NO3S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
PubChem CID9263825
Molecular FormulaC21H25NO3S2
Molecular Weight403.57 g/mol
Exact Mass403.13
IUPAC Name2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)COc1ccccc1C1SCCS1
InChIInChI=1S/C21H25NO3S2/c1-14-8-9-18(24-3)17(12-14)15(2)22-20(23)13-25-19-7-5-4-6-16(19)21-26-10-11-27-21/h4-9,12,15,21H,10-11,13H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyJQYTVRBRFUBRLE-HNNXBMFYSA-N
XLogP4.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide with MolForge

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Related Compounds

2-[[2-[2-(1,3-dithiolan-2-yl)phenoxy]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 24673621
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 51212376
N-[1-(3,4-difluorophenyl)ethyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 24545612
2-methoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 47116871
2-(2-chloro-5-methylphenoxy)-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 24550405
2-(3,5-dimethylphenoxy)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9262533
2-(4-formyl-2-methoxyphenoxy)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9263104
2-(2-bromo-4-fluorophenoxy)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9262782
2-(4-benzoylphenoxy)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9048431
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 9262553
2-(4-bromo-2-chlorophenoxy)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9263709
2-(3,5-dimethylphenoxy)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 27787506

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide (CID 9263825) is 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide is COc1ccc(C)cc1[C@H](C)NC(=O)COc1ccccc1C1SCCS1.
What is the InChIKey of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide?
The InChIKey is JQYTVRBRFUBRLE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO3S2/c1-14-8-9-18(24-3)17(12-14)15(2)22-20(23)13-25-19-7-5-4-6-16(19)21-26-10-11-27-21/h4-9,12,15,21H,10-11,13H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide?
2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide has a molecular weight of 403.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 9263825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).