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

C18H16FN3O3S — CID 1164148

IUPAC2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CNc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C18H16FN3O3S/c1-24-15-8-2-12(3-9-15)16(23)11-26-18-22-21-17(25-18)10-20-14-6-4-13(19)5-7-14/h2-9,20H,10-11H2,1H3
InChIKeyHNCFAFYEPPVOKL-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.80
Rot. Bonds8

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

2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 1164148) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID1164148
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CNc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C18H16FN3O3S/c1-24-15-8-2-12(3-9-15)16(23)11-26-18-22-21-17(25-18)10-20-14-6-4-13(19)5-7-14/h2-9,20H,10-11H2,1H3
InChIKeyHNCFAFYEPPVOKL-UHFFFAOYSA-N
XLogP3.80
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 1164148) is 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(CNc3ccc(F)cc3)o2)cc1.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is HNCFAFYEPPVOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-24-15-8-2-12(3-9-15)16(23)11-26-18-22-21-17(25-18)10-20-14-6-4-13(19)5-7-14/h2-9,20H,10-11H2,1H3.
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 373.41 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 1164148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).