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

C22H24N4O4S — CID 6495943

IUPAC2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1cccc(OCc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)c1
InChIInChI=1S/C22H24N4O4S/c1-16-3-2-4-19(13-16)29-14-21-24-25-22(30-21)31-15-20(27)23-17-5-7-18(8-6-17)26-9-11-28-12-10-26/h2-8,13H,9-12,14-15H2,1H3,(H,23,27)
InChIKeyCJFHCWCWPITWEI-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.52
Rot. Bonds8

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

2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 6495943) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID6495943
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1cccc(OCc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)c1
InChIInChI=1S/C22H24N4O4S/c1-16-3-2-4-19(13-16)29-14-21-24-25-22(30-21)31-15-20(27)23-17-5-7-18(8-6-17)26-9-11-28-12-10-26/h2-8,13H,9-12,14-15H2,1H3,(H,23,27)
InChIKeyCJFHCWCWPITWEI-UHFFFAOYSA-N
XLogP3.52
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 6495943) is 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)c1.
What is the InChIKey of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is CJFHCWCWPITWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-16-3-2-4-19(13-16)29-14-21-24-25-22(30-21)31-15-20(27)23-17-5-7-18(8-6-17)26-9-11-28-12-10-26/h2-8,13H,9-12,14-15H2,1H3,(H,23,27).
What are the key properties of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 440.53 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 6495943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).