N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide

C20H19Cl2N3O2S — CID 132670701

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H19Cl2N3O2S/c1-3-17(28-16-10-8-15(22)9-11-16)20(26)25(2)12-18-23-19(24-27-18)13-4-6-14(21)7-5-13/h4-11,17H,3,12H2,1-2H3
InChIKeyQYJLQLLCAIHHGM-UHFFFAOYSA-N
MW436.36 g/mol
LogP5.57
Rot. Bonds7

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide (PubChem CID 132670701) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide
PubChem CID132670701
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.36 g/mol
Exact Mass435.06
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H19Cl2N3O2S/c1-3-17(28-16-10-8-15(22)9-11-16)20(26)25(2)12-18-23-19(24-27-18)13-4-6-14(21)7-5-13/h4-11,17H,3,12H2,1-2H3
InChIKeyQYJLQLLCAIHHGM-UHFFFAOYSA-N
XLogP5.57
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxybutanamide
CID 17096204
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 8894540
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 97267518
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenoxy)-N-methylbutanamide
CID 132662134
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874769
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
CID 105352628
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,5-dimethylphenoxy)-N-methylbutanamide
CID 132664455
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 6485217
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-methylsulfanylbenzamide
CID 7709412
(2R)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenoxy)-N-methylpropanamide
CID 97267392
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenoxy)-N-methylpropanamide
CID 97267527
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,2-dimethylbenzamide
CID 8835627

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide (CID 132670701) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide is CCC(Sc1ccc(Cl)cc1)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide?
The InChIKey is QYJLQLLCAIHHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-3-17(28-16-10-8-15(22)9-11-16)20(26)25(2)12-18-23-19(24-27-18)13-4-6-14(21)7-5-13/h4-11,17H,3,12H2,1-2H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide has a molecular weight of 436.36 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 132670701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).