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

C19H17Cl2N3O2S — CID 50874853

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide
SMILESCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C19H17Cl2N3O2S/c1-24(18(25)12-27-11-13-3-2-4-16(21)9-13)10-17-22-19(23-26-17)14-5-7-15(20)8-6-14/h2-9H,10-12H2,1H3
InChIKeySNSAPGDYXYDUQH-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.94
Rot. Bonds7

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

2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide (PubChem CID 50874853) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide
PubChem CID50874853
Molecular FormulaC19H17Cl2N3O2S
Molecular Weight422.34 g/mol
Exact Mass421.04
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide
SMILESCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C19H17Cl2N3O2S/c1-24(18(25)12-27-11-13-3-2-4-16(21)9-13)10-17-22-19(23-26-17)14-5-7-15(20)8-6-14/h2-9H,10-12H2,1H3
InChIKeySNSAPGDYXYDUQH-UHFFFAOYSA-N
XLogP4.94
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.94
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-3-phenylpropanamide
CID 8836361
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 8894540
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-chlorophenyl)-N-methylacetamide
CID 100596745
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-phenylbutanamide
CID 8874898
3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 50875142
2-(4-chlorophenyl)sulfanyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide
CID 50874883
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluoro-N-methylbenzamide
CID 8835748
2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874795
2-[(3-chlorophenyl)methylsulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 112790538
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 50759805
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylpropanamide
CID 100591109
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 6485272

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide (CID 50874853) is 2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide is CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide?
The InChIKey is SNSAPGDYXYDUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c1-24(18(25)12-27-11-13-3-2-4-16(21)9-13)10-17-22-19(23-26-17)14-5-7-15(20)8-6-14/h2-9H,10-12H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide?
2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide has a molecular weight of 422.34 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 50874853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).