2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide

C20H20ClN3O3S — CID 112802223

IUPAC2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide
SMILESCc1cccc(OCCCNC(=O)CSc2nnc(-c3ccccc3Cl)o2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-14-6-4-7-15(12-14)26-11-5-10-22-18(25)13-28-20-24-23-19(27-20)16-8-2-3-9-17(16)21/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,25)
InChIKeyKEZPLAZBHXPBRE-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.38
Rot. Bonds9

About 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide (PubChem CID 112802223) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide
PubChem CID112802223
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide
SMILESCc1cccc(OCCCNC(=O)CSc2nnc(-c3ccccc3Cl)o2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-14-6-4-7-15(12-14)26-11-5-10-22-18(25)13-28-20-24-23-19(27-20)16-8-2-3-9-17(16)21/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,25)
InChIKeyKEZPLAZBHXPBRE-UHFFFAOYSA-N
XLogP4.38
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyclohexyloxypropyl)acetamide
CID 112796133
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 78846287
ethyl 2-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 3856127
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9165928
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
CID 4242949
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 5133430
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 84603599
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 9165636
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 78863259
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 1301341
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9262700
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 7417948

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide (CID 112802223) is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide is Cc1cccc(OCCCNC(=O)CSc2nnc(-c3ccccc3Cl)o2)c1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide?
The InChIKey is KEZPLAZBHXPBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-14-6-4-7-15(12-14)26-11-5-10-22-18(25)13-28-20-24-23-19(27-20)16-8-2-3-9-17(16)21/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,25).
What are the key properties of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide?
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide has a molecular weight of 417.92 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(3-methylphenoxy)propyl]acetamide is sourced from PubChem (CID 112802223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).