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

C24H17F2N3O3S — CID 15990361

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H17F2N3O3S/c25-16-5-1-14(2-6-16)22-24(29-23(28-22)15-3-7-17(26)8-4-15)33-12-21(30)27-18-9-10-19-20(11-18)32-13-31-19/h1-11H,12-13H2,(H,27,30)(H,28,29)
InChIKeyUBRJVSQYQSNKAO-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.48
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide (PubChem CID 15990361) has the molecular formula C24H17F2N3O3S and a molecular weight of 465.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide
PubChem CID15990361
Molecular FormulaC24H17F2N3O3S
Molecular Weight465.48 g/mol
Exact Mass465.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H17F2N3O3S/c25-16-5-1-14(2-6-16)22-24(29-23(28-22)15-3-7-17(26)8-4-15)33-12-21(30)27-18-9-10-19-20(11-18)32-13-31-19/h1-11H,12-13H2,(H,27,30)(H,28,29)
InChIKeyUBRJVSQYQSNKAO-UHFFFAOYSA-N
XLogP5.48
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide (CID 15990361) is N-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide is O=C(CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide?
The InChIKey is UBRJVSQYQSNKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O3S/c25-16-5-1-14(2-6-16)22-24(29-23(28-22)15-3-7-17(26)8-4-15)33-12-21(30)27-18-9-10-19-20(11-18)32-13-31-19/h1-11H,12-13H2,(H,27,30)(H,28,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide has a molecular weight of 465.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2,5-bis(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 15990361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).