N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide

C17H18F3N3O2S — CID 122245433

IUPACN-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)NCc1nc(C2CCC(F)(F)CC2)no1
InChIInChI=1S/C17H18F3N3O2S/c18-12-1-3-13(4-2-12)26-10-14(24)21-9-15-22-16(23-25-15)11-5-7-17(19,20)8-6-11/h1-4,11H,5-10H2,(H,21,24)
InChIKeyORRORXHBCFMEON-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.91
Rot. Bonds6

About N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide

N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 122245433) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID122245433
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC NameN-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)NCc1nc(C2CCC(F)(F)CC2)no1
InChIInChI=1S/C17H18F3N3O2S/c18-12-1-3-13(4-2-12)26-10-14(24)21-9-15-22-16(23-25-15)11-5-7-17(19,20)8-6-11/h1-4,11H,5-10H2,(H,21,24)
InChIKeyORRORXHBCFMEON-UHFFFAOYSA-N
XLogP3.91
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide (CID 122245433) is N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)cc1)NCc1nc(C2CCC(F)(F)CC2)no1.
What is the InChIKey of N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is ORRORXHBCFMEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c18-12-1-3-13(4-2-12)26-10-14(24)21-9-15-22-16(23-25-15)11-5-7-17(19,20)8-6-11/h1-4,11H,5-10H2,(H,21,24).
What are the key properties of N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide?
N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 385.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 122245433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).