2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide

C23H19FN4O2S — CID 1123986

IUPAC2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)o1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19FN4O2S/c24-17-11-13-18(14-12-17)25-15-21-26-27-23(30-21)31-16-22(29)28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,25H,15-16H2
InChIKeySRUBJQLKZNFHKW-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.28
Rot. Bonds8

About 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide

2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide (PubChem CID 1123986) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
PubChem CID1123986
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)o1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19FN4O2S/c24-17-11-13-18(14-12-17)25-15-21-26-27-23(30-21)31-16-22(29)28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,25H,15-16H2
InChIKeySRUBJQLKZNFHKW-UHFFFAOYSA-N
XLogP5.28
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide (CID 1123986) is 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide is O=C(CSc1nnc(CNc2ccc(F)cc2)o1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide?
The InChIKey is SRUBJQLKZNFHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c24-17-11-13-18(14-12-17)25-15-21-26-27-23(30-21)31-16-22(29)28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,25H,15-16H2.
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide?
2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide has a molecular weight of 434.50 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 1123986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).