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

C22H24FN3O2S — CID 22130625

IUPAC2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate
SMILESCC(=O)OCCc1nc(C(C)C)c(Sc2cccc(F)c2)n1Cc1ccccn1
InChIInChI=1S/C22H24FN3O2S/c1-15(2)21-22(29-19-9-6-7-17(23)13-19)26(14-18-8-4-5-11-24-18)20(25-21)10-12-28-16(3)27/h4-9,11,13,15H,10,12,14H2,1-3H3
InChIKeyCMQQRRGGRVSDSE-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.85
Rot. Bonds8

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

2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate (PubChem CID 22130625) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate
PubChem CID22130625
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate
SMILESCC(=O)OCCc1nc(C(C)C)c(Sc2cccc(F)c2)n1Cc1ccccn1
InChIInChI=1S/C22H24FN3O2S/c1-15(2)21-22(29-19-9-6-7-17(23)13-19)26(14-18-8-4-5-11-24-18)20(25-21)10-12-28-16(3)27/h4-9,11,13,15H,10,12,14H2,1-3H3
InChIKeyCMQQRRGGRVSDSE-UHFFFAOYSA-N
XLogP4.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate?
The IUPAC name of 2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate (CID 22130625) is 2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate.
What is the SMILES notation for 2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate?
The canonical SMILES for 2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate is CC(=O)OCCc1nc(C(C)C)c(Sc2cccc(F)c2)n1Cc1ccccn1.
What is the InChIKey of 2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate?
The InChIKey is CMQQRRGGRVSDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-15(2)21-22(29-19-9-6-7-17(23)13-19)26(14-18-8-4-5-11-24-18)20(25-21)10-12-28-16(3)27/h4-9,11,13,15H,10,12,14H2,1-3H3.
What are the key properties of 2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate?
2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate has a molecular weight of 413.52 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate is sourced from PubChem (CID 22130625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).