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

C21H22N4O3S — CID 1090937

IUPAC2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1
InChIInChI=1S/C21H22N4O3S/c1-15-2-4-16(5-3-15)20-23-24-21(28-20)29-14-19(26)22-17-6-8-18(9-7-17)25-10-12-27-13-11-25/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyPPMZXKGMJKYCAK-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.61
Rot. Bonds6

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

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 1090937) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID1090937
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1
InChIInChI=1S/C21H22N4O3S/c1-15-2-4-16(5-3-15)20-23-24-21(28-20)29-14-19(26)22-17-6-8-18(9-7-17)25-10-12-27-13-11-25/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyPPMZXKGMJKYCAK-UHFFFAOYSA-N
XLogP3.61
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 1090937) is 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is PPMZXKGMJKYCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-15-2-4-16(5-3-15)20-23-24-21(28-20)29-14-19(26)22-17-6-8-18(9-7-17)25-10-12-27-13-11-25/h2-9H,10-14H2,1H3,(H,22,26).
What are the key properties of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 1090937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).