2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate

C22H23F2N3O2S — CID 22130221

IUPAC2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate
SMILESCC(=O)OCCc1nc(C(C)C)c(Sc2cc(F)cc(F)c2)n1Cc1cccnc1
InChIInChI=1S/C22H23F2N3O2S/c1-14(2)21-22(30-19-10-17(23)9-18(24)11-19)27(13-16-5-4-7-25-12-16)20(26-21)6-8-29-15(3)28/h4-5,7,9-12,14H,6,8,13H2,1-3H3
InChIKeyQKWGFGKOKMAFQW-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.98
Rot. Bonds8

About 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate

2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate (PubChem CID 22130221) has the molecular formula C22H23F2N3O2S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate
PubChem CID22130221
Molecular FormulaC22H23F2N3O2S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate
SMILESCC(=O)OCCc1nc(C(C)C)c(Sc2cc(F)cc(F)c2)n1Cc1cccnc1
InChIInChI=1S/C22H23F2N3O2S/c1-14(2)21-22(30-19-10-17(23)9-18(24)11-19)27(13-16-5-4-7-25-12-16)20(26-21)6-8-29-15(3)28/h4-5,7,9-12,14H,6,8,13H2,1-3H3
InChIKeyQKWGFGKOKMAFQW-UHFFFAOYSA-N
XLogP4.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate with MolForge

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Related Compounds

1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]-N,N-dimethylmethanamine
CID 139729918
2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate
CID 22130388
2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol
CID 22130658
2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate
CID 22130544
2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate
CID 22130718
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate
CID 22130570
1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine
CID 54158729
3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol
CID 22130311
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine
CID 22130071
3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid
CID 67559608
5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one
CID 22130433
3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 22130047

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate?
The IUPAC name of 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate (CID 22130221) is 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate.
What is the SMILES notation for 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate?
The canonical SMILES for 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate is CC(=O)OCCc1nc(C(C)C)c(Sc2cc(F)cc(F)c2)n1Cc1cccnc1.
What is the InChIKey of 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate?
The InChIKey is QKWGFGKOKMAFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2S/c1-14(2)21-22(30-19-10-17(23)9-18(24)11-19)27(13-16-5-4-7-25-12-16)20(26-21)6-8-29-15(3)28/h4-5,7,9-12,14H,6,8,13H2,1-3H3.
What are the key properties of 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate?
2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate has a molecular weight of 431.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate is sourced from PubChem (CID 22130221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).