1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole

C28H31ClN2O2S — CID 70644981

IUPAC1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole
SMILESCOC[C@@H](CSc1ccc2ccccc2c1)O[C@@](C)(CCc1ccc(Cl)cc1)Cn1ccnc1
InChIInChI=1S/C28H31ClN2O2S/c1-28(20-31-16-15-30-21-31,14-13-22-7-10-25(29)11-8-22)33-26(18-32-2)19-34-27-12-9-23-5-3-4-6-24(23)17-27/h3-12,15-17,21,26H,13-14,18-20H2,1-2H3/t26-,28-/m0/s1
InChIKeyYIYRATASGZLZBZ-XCZPVHLTSA-N
MW495.09 g/mol
LogP6.91
Rot. Bonds12

About 1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole

1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole (PubChem CID 70644981) has the molecular formula C28H31ClN2O2S and a molecular weight of 495.09 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole.

Molecular Properties

Compound Name1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole
PubChem CID70644981
Molecular FormulaC28H31ClN2O2S
Molecular Weight495.09 g/mol
Exact Mass494.18
IUPAC Name1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole
SMILESCOC[C@@H](CSc1ccc2ccccc2c1)O[C@@](C)(CCc1ccc(Cl)cc1)Cn1ccnc1
InChIInChI=1S/C28H31ClN2O2S/c1-28(20-31-16-15-30-21-31,14-13-22-7-10-25(29)11-8-22)33-26(18-32-2)19-34-27-12-9-23-5-3-4-6-24(23)17-27/h3-12,15-17,21,26H,13-14,18-20H2,1-2H3/t26-,28-/m0/s1
InChIKeyYIYRATASGZLZBZ-XCZPVHLTSA-N
XLogP6.91
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.09
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-chlorophenyl)-2-[(2-methoxyphenyl)methoxy]-2-methylbutyl]imidazole
CID 22763007
1-[4-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-2-ethylbutyl]imidazole
CID 22762762
1-[2-(4-bromophenyl)sulfanyl-4-(4-chlorophenyl)-2-methylbutyl]imidazole
CID 22762995
1-[4-(4-bromophenyl)-2-(4-chlorophenyl)sulfanyl-2-methylbutyl]imidazole
CID 22763065
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-methyl-4-(4-methylphenyl)butyl]imidazole
CID 22762829
1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanyl-2-methylbutyl]imidazole
CID 22762805
1-[3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-2-methylpropyl]imidazole
CID 70554052
1-[2-[(4-bromophenyl)methylsulfanyl]-4-(4-chlorophenyl)-2-methylbutyl]imidazole
CID 22763018
1-[5-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]-2-methylpentyl]imidazole
CID 22762801
1-[5-(4-chlorophenyl)-3-(2-chlorophenyl)sulfanyl-3-methylpentyl]imidazole
CID 22762943
1-[2-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)sulfanylhexyl]imidazole
CID 22762814
1-imidazol-1-yl-4-(4-methoxyphenyl)-2-methylbutan-2-ol
CID 22763056

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole?
The IUPAC name of 1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole (CID 70644981) is 1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole.
What is the SMILES notation for 1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole?
The canonical SMILES for 1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole is COC[C@@H](CSc1ccc2ccccc2c1)O[C@@](C)(CCc1ccc(Cl)cc1)Cn1ccnc1.
What is the InChIKey of 1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole?
The InChIKey is YIYRATASGZLZBZ-XCZPVHLTSA-N. The full InChI is InChI=1S/C28H31ClN2O2S/c1-28(20-31-16-15-30-21-31,14-13-22-7-10-25(29)11-8-22)33-26(18-32-2)19-34-27-12-9-23-5-3-4-6-24(23)17-27/h3-12,15-17,21,26H,13-14,18-20H2,1-2H3/t26-,28-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole?
1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole has a molecular weight of 495.09 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-chlorophenyl)-2-[(2S)-1-methoxy-3-naphthalen-2-ylsulfanylpropan-2-yl]oxy-2-methylbutyl]imidazole is sourced from PubChem (CID 70644981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).