2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C27H26FN3O5S — CID 15990327

IUPAC2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3cc(OC)c(OC)c(OC)c3)[nH]c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H26FN3O5S/c1-33-20-11-9-19(10-12-20)29-23(32)15-37-27-24(16-5-7-18(28)8-6-16)30-26(31-27)17-13-21(34-2)25(36-4)22(14-17)35-3/h5-14H,15H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyUNZZWAHGBGFLOQ-UHFFFAOYSA-N
MW523.59 g/mol
LogP5.65
Rot. Bonds10

About 2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 15990327) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID15990327
Molecular FormulaC27H26FN3O5S
Molecular Weight523.59 g/mol
Exact Mass523.16
IUPAC Name2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3cc(OC)c(OC)c(OC)c3)[nH]c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H26FN3O5S/c1-33-20-11-9-19(10-12-20)29-23(32)15-37-27-24(16-5-7-18(28)8-6-16)30-26(31-27)17-13-21(34-2)25(36-4)22(14-17)35-3/h5-14H,15H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyUNZZWAHGBGFLOQ-UHFFFAOYSA-N
XLogP5.65
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 15990327) is 2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(-c3cc(OC)c(OC)c(OC)c3)[nH]c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is UNZZWAHGBGFLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-33-20-11-9-19(10-12-20)29-23(32)15-37-27-24(16-5-7-18(28)8-6-16)30-26(31-27)17-13-21(34-2)25(36-4)22(14-17)35-3/h5-14H,15H2,1-4H3,(H,29,32)(H,30,31).
What are the key properties of 2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 523.59 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 15990327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).