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

C14H16ClN3O2S — CID 50759756

IUPAC2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C14H16ClN3O2S/c1-2-7-16-12(19)8-21-9-13-17-14(18-20-13)10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,19)
InChIKeyXJVMDOJECNRWHB-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.15
Rot. Bonds7

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

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide (PubChem CID 50759756) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide
PubChem CID50759756
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C14H16ClN3O2S/c1-2-7-16-12(19)8-21-9-13-17-14(18-20-13)10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,19)
InChIKeyXJVMDOJECNRWHB-UHFFFAOYSA-N
XLogP3.15
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 50759800
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenylacetamide
CID 50759748
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 50759762
(2R)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-propylpropanamide
CID 9227893
2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 33404365
N-[(2-chlorophenyl)methyl]-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetamide
CID 50759593
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(ethylamino)ethyl]propanamide
CID 119505234
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 20912675
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111612328
2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385553
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 18148189
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50875190

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide (CID 50759756) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide is CCCNC(=O)CSCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide?
The InChIKey is XJVMDOJECNRWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-2-7-16-12(19)8-21-9-13-17-14(18-20-13)10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,19).
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide?
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide has a molecular weight of 325.82 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide is sourced from PubChem (CID 50759756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).