1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole

C17H22N2OS2 — CID 20518961

IUPAC1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
SMILESCOc1ccc(CCC2(Cn3ccnc3)SCC(C)S2)cc1
InChIInChI=1S/C17H22N2OS2/c1-14-11-21-17(22-14,12-19-10-9-18-13-19)8-7-15-3-5-16(20-2)6-4-15/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3
InChIKeyCERRLPSURAMXTG-UHFFFAOYSA-N
MW334.51 g/mol
LogP4.09
Rot. Bonds6

About 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole

1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole (PubChem CID 20518961) has the molecular formula C17H22N2OS2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
PubChem CID20518961
Molecular FormulaC17H22N2OS2
Molecular Weight334.51 g/mol
Exact Mass334.12
IUPAC Name1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
SMILESCOc1ccc(CCC2(Cn3ccnc3)SCC(C)S2)cc1
InChIInChI=1S/C17H22N2OS2/c1-14-11-21-17(22-14,12-19-10-9-18-13-19)8-7-15-3-5-16(20-2)6-4-15/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3
InChIKeyCERRLPSURAMXTG-UHFFFAOYSA-N
XLogP4.09
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole 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

1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518504
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 20518480
1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518529
1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518795
1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518796
1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518457
1-[[2-[2-(4-ethoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518645
1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518787
1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518474
1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole
CID 20518486
1-[[2-[2-(4-methoxyphenyl)ethyl]-5,5-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]imidazole
CID 20547920
1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 13084411

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole (CID 20518961) is 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole is COc1ccc(CCC2(Cn3ccnc3)SCC(C)S2)cc1.
What is the InChIKey of 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole?
The InChIKey is CERRLPSURAMXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS2/c1-14-11-21-17(22-14,12-19-10-9-18-13-19)8-7-15-3-5-16(20-2)6-4-15/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3.
What are the key properties of 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole?
1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole has a molecular weight of 334.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20518961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).