5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine

C27H27Cl2N3O2S — CID 22130117

IUPAC5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine
SMILESCOc1ccc(Cn2c(COCc3ccccc3)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cn1
InChIInChI=1S/C27H27Cl2N3O2S/c1-18(2)26-27(35-23-12-21(28)11-22(29)13-23)32(15-20-9-10-25(33-3)30-14-20)24(31-26)17-34-16-19-7-5-4-6-8-19/h4-14,18H,15-17H2,1-3H3
InChIKeyAQXWZOFJXWZGPW-UHFFFAOYSA-N
MW528.51 g/mol
LogP7.63
Rot. Bonds10

About 5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine

5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine (PubChem CID 22130117) has the molecular formula C27H27Cl2N3O2S and a molecular weight of 528.51 g/mol. Its IUPAC name is 5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine
PubChem CID22130117
Molecular FormulaC27H27Cl2N3O2S
Molecular Weight528.51 g/mol
Exact Mass527.12
IUPAC Name5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine
SMILESCOc1ccc(Cn2c(COCc3ccccc3)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cn1
InChIInChI=1S/C27H27Cl2N3O2S/c1-18(2)26-27(35-23-12-21(28)11-22(29)13-23)32(15-20-9-10-25(33-3)30-14-20)24(31-26)17-34-16-19-7-5-4-6-8-19/h4-14,18H,15-17H2,1-3H3
InChIKeyAQXWZOFJXWZGPW-UHFFFAOYSA-N
XLogP7.63
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,5-dichlorophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxymethyl]-4-propan-2-yl-1-prop-2-enylimidazole
CID 22130701
5-(3,5-dichlorophenyl)sulfanyl-2-[(4-methoxyphenyl)methoxymethyl]-1-methyl-4-propan-2-ylimidazole
CID 22130548
2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole
CID 22130113
[1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate
CID 89222468
2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid
CID 54473902
2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate
CID 22130388
[4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid
CID 143072739
3-[[5-(3,5-dichlorophenyl)sulfonyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]quinoline
CID 174340007
ethyl 2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxyacetate
CID 58962123
5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole
CID 22130140
[6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid
CID 142824276
2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol
CID 71047725

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine?
The IUPAC name of 5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine (CID 22130117) is 5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine.
What is the SMILES notation for 5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine?
The canonical SMILES for 5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine is COc1ccc(Cn2c(COCc3ccccc3)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cn1.
What is the InChIKey of 5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine?
The InChIKey is AQXWZOFJXWZGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2S/c1-18(2)26-27(35-23-12-21(28)11-22(29)13-23)32(15-20-9-10-25(33-3)30-14-20)24(31-26)17-34-16-19-7-5-4-6-8-19/h4-14,18H,15-17H2,1-3H3.
What are the key properties of 5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine?
5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine has a molecular weight of 528.51 g/mol, XLogP of 7.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3,5-dichlorophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-2-methoxypyridine is sourced from PubChem (CID 22130117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).