2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide

C26H19Cl2FN4O3S — CID 69175436

IUPAC2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide
SMILESCSCC(C(N)=O)c1cccc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c1
InChIInChI=1S/C26H19Cl2FN4O3S/c1-37-13-20(25(31)34)15-3-2-4-17(9-15)26-33-32-22(36-26)10-16-5-6-21(28)24(23(16)29)35-19-8-14(12-30)7-18(27)11-19/h2-9,11,20H,10,13H2,1H3,(H2,31,34)
InChIKeyFZIIMEOYASHGDI-UHFFFAOYSA-N
MW557.43 g/mol
LogP6.37
Rot. Bonds9

About 2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide

2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide (PubChem CID 69175436) has the molecular formula C26H19Cl2FN4O3S and a molecular weight of 557.43 g/mol. Its IUPAC name is 2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound Name2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide
PubChem CID69175436
Molecular FormulaC26H19Cl2FN4O3S
Molecular Weight557.43 g/mol
Exact Mass556.05
IUPAC Name2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide
SMILESCSCC(C(N)=O)c1cccc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c1
InChIInChI=1S/C26H19Cl2FN4O3S/c1-37-13-20(25(31)34)15-3-2-4-17(9-15)26-33-32-22(36-26)10-16-5-6-21(28)24(23(16)29)35-19-8-14(12-30)7-18(27)11-19/h2-9,11,20H,10,13H2,1H3,(H2,31,34)
InChIKeyFZIIMEOYASHGDI-UHFFFAOYSA-N
XLogP6.37
TPSA115.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.43
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
CID 25153018
methyl 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 25152000
3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide
CID 25152205
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25151807
3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175705
3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
CID 25153226
3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 25152400
3-chloro-5-[6-chloro-3-[[5-(3,5-dichloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175553
3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
CID 89219559
3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-phenylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175576
CID 89219624
CID 89219624
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 69175214

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide?
The IUPAC name of 2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide (CID 69175436) is 2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for 2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide?
The canonical SMILES for 2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide is CSCC(C(N)=O)c1cccc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c1.
What is the InChIKey of 2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide?
The InChIKey is FZIIMEOYASHGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN4O3S/c1-37-13-20(25(31)34)15-3-2-4-17(9-15)26-33-32-22(36-26)10-16-5-6-21(28)24(23(16)29)35-19-8-14(12-30)7-18(27)11-19/h2-9,11,20H,10,13H2,1H3,(H2,31,34).
What are the key properties of 2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide?
2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide has a molecular weight of 557.43 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 69175436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).