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

C20H20FN3O3S — CID 7800692

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)NCCc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C20H20FN3O3S/c1-26-17-8-4-15(5-9-17)12-19-23-24-20(27-19)28-13-18(25)22-11-10-14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3,(H,22,25)
InChIKeyHRRMCKWIRVXRHX-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.26
Rot. Bonds9

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

N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7800692) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID7800692
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)NCCc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C20H20FN3O3S/c1-26-17-8-4-15(5-9-17)12-19-23-24-20(27-19)28-13-18(25)22-11-10-14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3,(H,22,25)
InChIKeyHRRMCKWIRVXRHX-UHFFFAOYSA-N
XLogP3.26
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-[5-(4-methoxy-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 656148
N-cyclohexyl-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 697202
N-Cyclopentyl-2-[5-(4-methoxy-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 856652
2-[5-(4-Methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-phenethyl-acetamide
CID 1073178
2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 1326340
2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1-phenylethyl)acetamide
CID 2920510
2-({5-[(4-Methoxyphenyl)methyl]-1,3,4-oxadiazol-2-YL}sulfanyl)-1-(3-methylpiperidin-1-YL)ethanone
CID 3188548
S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate
CID 73351940
N-[2-(3-methoxyphenyl)ethyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 168278422
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2937741
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[5-(4-fluoro-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 644746
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[5-(3-fluoro-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 646632

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 7800692) is N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(Cc2nnc(SCC(=O)NCCc3ccc(F)cc3)o2)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is HRRMCKWIRVXRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-26-17-8-4-15(5-9-17)12-19-23-24-20(27-19)28-13-18(25)22-11-10-14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3,(H,22,25).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 401.46 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7800692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).