3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide

C20H20ClN3O2S — CID 27828864

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCCCSc1ccccc1
InChIInChI=1S/C20H20ClN3O2S/c21-16-9-7-15(8-10-16)20-23-19(26-24-20)12-11-18(25)22-13-4-14-27-17-5-2-1-3-6-17/h1-3,5-10H,4,11-14H2,(H,22,25)
InChIKeyGJLGRWQTYBRNJN-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.62
Rot. Bonds9

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

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide (PubChem CID 27828864) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide
PubChem CID27828864
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCCCSc1ccccc1
InChIInChI=1S/C20H20ClN3O2S/c21-16-9-7-15(8-10-16)20-23-19(26-24-20)12-11-18(25)22-13-4-14-27-17-5-2-1-3-6-17/h1-3,5-10H,4,11-14H2,(H,22,25)
InChIKeyGJLGRWQTYBRNJN-UHFFFAOYSA-N
XLogP4.62
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 110330836
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 27884049
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(ethylamino)ethyl]propanamide
CID 119505234
N-(3-aminopropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119406004
N-(4-chlorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762340
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-propylpropanamide
CID 3159509
2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide
CID 46441965
N-(2-methoxyethyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762175
5-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid
CID 119234607
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide
CID 18110149
N-(3-aminobutyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 119495720
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101498

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide (CID 27828864) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide is O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCCCSc1ccccc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide?
The InChIKey is GJLGRWQTYBRNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c21-16-9-7-15(8-10-16)20-23-19(26-24-20)12-11-18(25)22-13-4-14-27-17-5-2-1-3-6-17/h1-3,5-10H,4,11-14H2,(H,22,25).
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide has a molecular weight of 401.92 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide is sourced from PubChem (CID 27828864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).