N-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide

C19H24FN5O2S — CID 71915761

IUPACN-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide
SMILESCCSC(C)c1noc(CN(C)CC(=O)N(C)Cc2cc(C#N)ccc2F)n1
InChIInChI=1S/C19H24FN5O2S/c1-5-28-13(2)19-22-17(27-23-19)11-24(3)12-18(26)25(4)10-15-8-14(9-21)6-7-16(15)20/h6-8,13H,5,10-12H2,1-4H3
InChIKeyDYOKXRREOXUOPQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.98
Rot. Bonds9

About N-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide

N-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide (PubChem CID 71915761) has the molecular formula C19H24FN5O2S and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide
PubChem CID71915761
Molecular FormulaC19H24FN5O2S
Molecular Weight405.50 g/mol
Exact Mass405.16
IUPAC NameN-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide
SMILESCCSC(C)c1noc(CN(C)CC(=O)N(C)Cc2cc(C#N)ccc2F)n1
InChIInChI=1S/C19H24FN5O2S/c1-5-28-13(2)19-22-17(27-23-19)11-24(3)12-18(26)25(4)10-15-8-14(9-21)6-7-16(15)20/h6-8,13H,5,10-12H2,1-4H3
InChIKeyDYOKXRREOXUOPQ-UHFFFAOYSA-N
XLogP2.98
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide?
The IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide (CID 71915761) is N-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide.
What is the SMILES notation for N-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide?
The canonical SMILES for N-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide is CCSC(C)c1noc(CN(C)CC(=O)N(C)Cc2cc(C#N)ccc2F)n1.
What is the InChIKey of N-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide?
The InChIKey is DYOKXRREOXUOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2S/c1-5-28-13(2)19-22-17(27-23-19)11-24(3)12-18(26)25(4)10-15-8-14(9-21)6-7-16(15)20/h6-8,13H,5,10-12H2,1-4H3.
What are the key properties of N-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide?
N-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide has a molecular weight of 405.50 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-fluorophenyl)methyl]-2-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 71915761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).