1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C27H34N2O2S — CID 20507891

IUPAC1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(CCC2(Cn3ccnc3)OCC(CSc3ccc(C(C)(C)C)cc3)O2)cc1
InChIInChI=1S/C27H34N2O2S/c1-21-5-7-22(8-6-21)13-14-27(19-29-16-15-28-20-29)30-17-24(31-27)18-32-25-11-9-23(10-12-25)26(2,3)4/h5-12,15-16,20,24H,13-14,17-19H2,1-4H3
InChIKeyQRXNYAJPOIYKLU-UHFFFAOYSA-N
MW450.65 g/mol
LogP6.03
Rot. Bonds8

About 1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20507891) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is 1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20507891
Molecular FormulaC27H34N2O2S
Molecular Weight450.65 g/mol
Exact Mass450.23
IUPAC Name1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(CCC2(Cn3ccnc3)OCC(CSc3ccc(C(C)(C)C)cc3)O2)cc1
InChIInChI=1S/C27H34N2O2S/c1-21-5-7-22(8-6-21)13-14-27(19-29-16-15-28-20-29)30-17-24(31-27)18-32-25-11-9-23(10-12-25)26(2,3)4/h5-12,15-16,20,24H,13-14,17-19H2,1-4H3
InChIKeyQRXNYAJPOIYKLU-UHFFFAOYSA-N
XLogP6.03
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[2-(4-methylphenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508169
1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508103
1-[[4-[(3-methoxyphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508149
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-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507808
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70532425
1-[[2-[2-(4-methylphenyl)ethyl]-4-(2-methylpropyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547859
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 13104890
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 25142802
N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide
CID 19813097
1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508002

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20507891) is 1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is Cc1ccc(CCC2(Cn3ccnc3)OCC(CSc3ccc(C(C)(C)C)cc3)O2)cc1.
What is the InChIKey of 1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is QRXNYAJPOIYKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-21-5-7-22(8-6-21)13-14-27(19-29-16-15-28-20-29)30-17-24(31-27)18-32-25-11-9-23(10-12-25)26(2,3)4/h5-12,15-16,20,24H,13-14,17-19H2,1-4H3.
What are the key properties of 1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 450.65 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20507891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).