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

C20H20ClN3O2S — CID 20930023

IUPACN-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide
SMILESCC(C)c1ccc(-c2noc(SCC(=O)NCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-13(2)14-7-9-15(10-8-14)19-23-20(26-24-19)27-12-18(25)22-11-16-5-3-4-6-17(16)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)
InChIKeyQENAOENLSFIXCD-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.92
Rot. Bonds7

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

N-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide (PubChem CID 20930023) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide
PubChem CID20930023
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide
SMILESCC(C)c1ccc(-c2noc(SCC(=O)NCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-13(2)14-7-9-15(10-8-14)19-23-20(26-24-19)27-12-18(25)22-11-16-5-3-4-6-17(16)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)
InChIKeyQENAOENLSFIXCD-UHFFFAOYSA-N
XLogP4.92
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide (CID 20930023) is N-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide is CC(C)c1ccc(-c2noc(SCC(=O)NCc3ccccc3Cl)n2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide?
The InChIKey is QENAOENLSFIXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-13(2)14-7-9-15(10-8-14)19-23-20(26-24-19)27-12-18(25)22-11-16-5-3-4-6-17(16)21/h3-10,13H,11-12H2,1-2H3,(H,22,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide has a molecular weight of 401.92 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 20930023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).