2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone

C28H28FN3OS — CID 123281725

IUPAC2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone
SMILESCc1cc(-c2cn(CC(=O)N3CCC4=C(CC3)SC=CCC4)c(-c3ccccc3)n2)ccc1F
InChIInChI=1S/C28H28FN3OS/c1-20-17-23(10-11-24(20)29)25-18-32(28(30-25)22-8-3-2-4-9-22)19-27(33)31-14-12-21-7-5-6-16-34-26(21)13-15-31/h2-4,6,8-11,16-18H,5,7,12-15,19H2,1H3
InChIKeyIILXXDKIYUSODM-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.58
Rot. Bonds4

About 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone

2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone (PubChem CID 123281725) has the molecular formula C28H28FN3OS and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone
PubChem CID123281725
Molecular FormulaC28H28FN3OS
Molecular Weight473.62 g/mol
Exact Mass473.19
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone
SMILESCc1cc(-c2cn(CC(=O)N3CCC4=C(CC3)SC=CCC4)c(-c3ccccc3)n2)ccc1F
InChIInChI=1S/C28H28FN3OS/c1-20-17-23(10-11-24(20)29)25-18-32(28(30-25)22-8-3-2-4-9-22)19-27(33)31-14-12-21-7-5-6-16-34-26(21)13-15-31/h2-4,6,8-11,16-18H,5,7,12-15,19H2,1H3
InChIKeyIILXXDKIYUSODM-UHFFFAOYSA-N
XLogP6.58
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone with MolForge

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Related Compounds

2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone
CID 71657123
2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
CID 71586586
2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetic acid
CID 86686613
2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone
CID 71656844
1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone
CID 123890270
2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone
CID 123682696
2-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71580513
[1-ethyl-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]methanol
CID 86688151
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 38168513
2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone
CID 123155244
2-[4-(4-fluoro-3-methylphenyl)-2-pentan-3-ylimidazol-1-yl]-N,N-dimethylethanamine
CID 123462970
1-[2-(2-phenylimidazol-1-yl)acetyl]piperidin-4-one
CID 61071787

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone (CID 123281725) is 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone is Cc1cc(-c2cn(CC(=O)N3CCC4=C(CC3)SC=CCC4)c(-c3ccccc3)n2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone?
The InChIKey is IILXXDKIYUSODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3OS/c1-20-17-23(10-11-24(20)29)25-18-32(28(30-25)22-8-3-2-4-9-22)19-27(33)31-14-12-21-7-5-6-16-34-26(21)13-15-31/h2-4,6,8-11,16-18H,5,7,12-15,19H2,1H3.
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone?
2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone has a molecular weight of 473.62 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone is sourced from PubChem (CID 123281725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).