N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide

C20H22BrNO2S2 — CID 55383224

IUPACN-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
SMILESCC(NC(=O)COc1ccc(C2SCCCS2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO2S2/c1-14(15-3-7-17(21)8-4-15)22-19(23)13-24-18-9-5-16(6-10-18)20-25-11-2-12-26-20/h3-10,14,20H,2,11-13H2,1H3,(H,22,23)
InChIKeyURWRRDYSNTUHFQ-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.57
Rot. Bonds6

About N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide

N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide (PubChem CID 55383224) has the molecular formula C20H22BrNO2S2 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
PubChem CID55383224
Molecular FormulaC20H22BrNO2S2
Molecular Weight452.44 g/mol
Exact Mass451.03
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
SMILESCC(NC(=O)COc1ccc(C2SCCCS2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO2S2/c1-14(15-3-7-17(21)8-4-15)22-19(23)13-24-18-9-5-16(6-10-18)20-25-11-2-12-26-20/h3-10,14,20H,2,11-13H2,1H3,(H,22,23)
InChIKeyURWRRDYSNTUHFQ-UHFFFAOYSA-N
XLogP5.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide 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

2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 9428695
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
CID 75429449
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-ethoxyphenoxy)acetamide
CID 9218863
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 39939424
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7948935
2-(4-bromophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 879347
(2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid
CID 119361444
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide
CID 51578802
N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744117
methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995301
N-[1-(4-bromophenyl)ethyl]-2-[4-(cyclopentylsulfamoyl)phenoxy]acetamide
CID 43873215
2-(4-bromophenoxy)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133190690

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide (CID 55383224) is N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide is CC(NC(=O)COc1ccc(C2SCCCS2)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide?
The InChIKey is URWRRDYSNTUHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2S2/c1-14(15-3-7-17(21)8-4-15)22-19(23)13-24-18-9-5-16(6-10-18)20-25-11-2-12-26-20/h3-10,14,20H,2,11-13H2,1H3,(H,22,23).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide?
N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide has a molecular weight of 452.44 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide is sourced from PubChem (CID 55383224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).