4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine

C23H22ClN5O2S — CID 46593769

IUPAC4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1cccc(-n2c(SCc3coc(-c4cccc(Cl)c4)n3)nnc2N2CCOCC2)c1
InChIInChI=1S/C23H22ClN5O2S/c1-16-4-2-7-20(12-16)29-22(28-8-10-30-11-9-28)26-27-23(29)32-15-19-14-31-21(25-19)17-5-3-6-18(24)13-17/h2-7,12-14H,8-11,15H2,1H3
InChIKeyJEQGAISSPJKCFO-UHFFFAOYSA-N
MW467.98 g/mol
LogP5.01
Rot. Bonds6

About 4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine

4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 46593769) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is 4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID46593769
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC Name4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1cccc(-n2c(SCc3coc(-c4cccc(Cl)c4)n3)nnc2N2CCOCC2)c1
InChIInChI=1S/C23H22ClN5O2S/c1-16-4-2-7-20(12-16)29-22(28-8-10-30-11-9-28)26-27-23(29)32-15-19-14-31-21(25-19)17-5-3-6-18(24)13-17/h2-7,12-14H,8-11,15H2,1H3
InChIKeyJEQGAISSPJKCFO-UHFFFAOYSA-N
XLogP5.01
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine (CID 46593769) is 4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine is Cc1cccc(-n2c(SCc3coc(-c4cccc(Cl)c4)n3)nnc2N2CCOCC2)c1.
What is the InChIKey of 4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is JEQGAISSPJKCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-16-4-2-7-20(12-16)29-22(28-8-10-30-11-9-28)26-27-23(29)32-15-19-14-31-21(25-19)17-5-3-6-18(24)13-17/h2-7,12-14H,8-11,15H2,1H3.
What are the key properties of 4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 467.98 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 46593769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).