N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C20H20FN3O4S — CID 644746

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1OC
InChIInChI=1S/C20H20FN3O4S/c1-26-16-8-3-13(11-17(16)27-2)9-10-22-18(25)12-29-20-24-23-19(28-20)14-4-6-15(21)7-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyIKLCNERZZXAZPN-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.34
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 644746) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID644746
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1OC
InChIInChI=1S/C20H20FN3O4S/c1-26-16-8-3-13(11-17(16)27-2)9-10-22-18(25)12-29-20-24-23-19(28-20)14-4-6-15(21)7-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyIKLCNERZZXAZPN-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 644746) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is IKLCNERZZXAZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-26-16-8-3-13(11-17(16)27-2)9-10-22-18(25)12-29-20-24-23-19(28-20)14-4-6-15(21)7-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 417.46 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 644746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).