2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide

C20H20FN3O4S — CID 7957865

IUPAC2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C20H20FN3O4S/c1-13(27-17-9-5-15(21)6-10-17)19-23-24-20(28-19)29-12-18(25)22-11-14-3-7-16(26-2)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyANAKSKBRIYQAGX-ZDUSSCGKSA-N
MW417.46 g/mol
LogP3.77
Rot. Bonds9

About 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 7957865) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID7957865
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C20H20FN3O4S/c1-13(27-17-9-5-15(21)6-10-17)19-23-24-20(28-19)29-12-18(25)22-11-14-3-7-16(26-2)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyANAKSKBRIYQAGX-ZDUSSCGKSA-N
XLogP3.77
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 7957865) is 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)cc1.
What is the InChIKey of 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is ANAKSKBRIYQAGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-13(27-17-9-5-15(21)6-10-17)19-23-24-20(28-19)29-12-18(25)22-11-14-3-7-16(26-2)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1.
What are the key properties of 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 417.46 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 7957865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).