2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole

C23H22N4O3S — CID 16722646

IUPAC2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
SMILESCOc1cc(N2CCSCC2)ccc1-c1nnc(-c2c(-c3ccccc3)noc2C)o1
InChIInChI=1S/C23H22N4O3S/c1-15-20(21(26-30-15)16-6-4-3-5-7-16)23-25-24-22(29-23)18-9-8-17(14-19(18)28-2)27-10-12-31-13-11-27/h3-9,14H,10-13H2,1-2H3
InChIKeyZCOUDDLVCOUKNR-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.93
Rot. Bonds5

About 2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole

2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole (PubChem CID 16722646) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
PubChem CID16722646
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
SMILESCOc1cc(N2CCSCC2)ccc1-c1nnc(-c2c(-c3ccccc3)noc2C)o1
InChIInChI=1S/C23H22N4O3S/c1-15-20(21(26-30-15)16-6-4-3-5-7-16)23-25-24-22(29-23)18-9-8-17(14-19(18)28-2)27-10-12-31-13-11-27/h3-9,14H,10-13H2,1-2H3
InChIKeyZCOUDDLVCOUKNR-UHFFFAOYSA-N
XLogP4.93
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole (CID 16722646) is 2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole is COc1cc(N2CCSCC2)ccc1-c1nnc(-c2c(-c3ccccc3)noc2C)o1.
What is the InChIKey of 2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole?
The InChIKey is ZCOUDDLVCOUKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15-20(21(26-30-15)16-6-4-3-5-7-16)23-25-24-22(29-23)18-9-8-17(14-19(18)28-2)27-10-12-31-13-11-27/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole?
2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole has a molecular weight of 434.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 16722646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).