1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C25H30N2O3S — CID 20508231

IUPAC1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCOc1cccc(CSCC2COC(CCc3ccc(C)cc3)(Cn3ccnc3)O2)c1
InChIInChI=1S/C25H30N2O3S/c1-20-6-8-21(9-7-20)10-11-25(18-27-13-12-26-19-27)29-15-24(30-25)17-31-16-22-4-3-5-23(14-22)28-2/h3-9,12-14,19,24H,10-11,15-18H2,1-2H3
InChIKeyFOYKTKNVHMQJFN-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.88
Rot. Bonds10

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

1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20508231) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20508231
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCOc1cccc(CSCC2COC(CCc3ccc(C)cc3)(Cn3ccnc3)O2)c1
InChIInChI=1S/C25H30N2O3S/c1-20-6-8-21(9-7-20)10-11-25(18-27-13-12-26-19-27)29-15-24(30-25)17-31-16-22-4-3-5-23(14-22)28-2/h3-9,12-14,19,24H,10-11,15-18H2,1-2H3
InChIKeyFOYKTKNVHMQJFN-UHFFFAOYSA-N
XLogP4.88
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-[(3-methoxyphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508149
1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507852
1-[[2-[2-(4-methylphenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508169
1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(2,4,6-trimethylphenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508029
1-[[4-[(3-chlorophenoxy)methyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507984
1-[[4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507854
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507938
1-[[2-[2-(4-methylphenyl)ethyl]-4-(2-methylpropyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547859
1-[[2-[2-(4-methylphenyl)ethyl]-4-[(2,4,6-trimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507931
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 13104890
1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507891
1-[[4-[(3-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508063

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20508231) is 1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is COc1cccc(CSCC2COC(CCc3ccc(C)cc3)(Cn3ccnc3)O2)c1.
What is the InChIKey of 1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is FOYKTKNVHMQJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-20-6-8-21(9-7-20)10-11-25(18-27-13-12-26-19-27)29-15-24(30-25)17-31-16-22-4-3-5-23(14-22)28-2/h3-9,12-14,19,24H,10-11,15-18H2,1-2H3.
What are the key properties of 1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 438.59 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-methoxyphenyl)methylsulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20508231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).