2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide

C20H22FNO3S2 — CID 42989440

IUPAC2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCOc1cc(C2SCCS2)ccc1OCC(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H22FNO3S2/c1-22(12-14-4-3-5-16(21)10-14)19(23)13-25-17-7-6-15(11-18(17)24-2)20-26-8-9-27-20/h3-7,10-11,20H,8-9,12-13H2,1-2H3
InChIKeyTUTRWFPRECRJAA-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.35
Rot. Bonds7

About 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide

2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 42989440) has the molecular formula C20H22FNO3S2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
PubChem CID42989440
Molecular FormulaC20H22FNO3S2
Molecular Weight407.53 g/mol
Exact Mass407.10
IUPAC Name2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCOc1cc(C2SCCS2)ccc1OCC(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H22FNO3S2/c1-22(12-14-4-3-5-16(21)10-14)19(23)13-25-17-7-6-15(11-18(17)24-2)20-26-8-9-27-20/h3-7,10-11,20H,8-9,12-13H2,1-2H3
InChIKeyTUTRWFPRECRJAA-UHFFFAOYSA-N
XLogP4.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide 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

N-[(3-fluorophenyl)methyl]-2-(2-methoxy-4-methylphenoxy)-N-methylacetamide
CID 78765534
2-(2,4-dimethylphenoxy)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 112777582
N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636361
3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 78875031
2-(2-aminophenoxy)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 28801945
N-[(3-chlorophenyl)methyl]-2-(2-methoxy-4-methylphenoxy)-N-methylacetamide
CID 78770504
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8721316
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 7706642
N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-propan-2-ylphenoxy)acetamide
CID 112778017
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(2-hydroxyphenoxy)-N-methylacetamide
CID 17489631
3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86986919
N-benzyl-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755450

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide (CID 42989440) is 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide is COc1cc(C2SCCS2)ccc1OCC(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is TUTRWFPRECRJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S2/c1-22(12-14-4-3-5-16(21)10-14)19(23)13-25-17-7-6-15(11-18(17)24-2)20-26-8-9-27-20/h3-7,10-11,20H,8-9,12-13H2,1-2H3.
What are the key properties of 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 407.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 42989440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).