2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone

C18H22N2O3S2 — CID 3238837

IUPAC2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone
SMILESCSc1ccc(-c2nc(CSCC(=O)N3CCOCC3)c(C)o2)cc1
InChIInChI=1S/C18H22N2O3S2/c1-13-16(11-25-12-17(21)20-7-9-22-10-8-20)19-18(23-13)14-3-5-15(24-2)6-4-14/h3-6H,7-12H2,1-2H3
InChIKeyCYJJTSNMEGELMP-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.46
Rot. Bonds6

About 2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone

2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone (PubChem CID 3238837) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone
PubChem CID3238837
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone
SMILESCSc1ccc(-c2nc(CSCC(=O)N3CCOCC3)c(C)o2)cc1
InChIInChI=1S/C18H22N2O3S2/c1-13-16(11-25-12-17(21)20-7-9-22-10-8-20)19-18(23-13)14-3-5-15(24-2)6-4-14/h3-6H,7-12H2,1-2H3
InChIKeyCYJJTSNMEGELMP-UHFFFAOYSA-N
XLogP3.46
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone (CID 3238837) is 2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone is CSc1ccc(-c2nc(CSCC(=O)N3CCOCC3)c(C)o2)cc1.
What is the InChIKey of 2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is CYJJTSNMEGELMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-13-16(11-25-12-17(21)20-7-9-22-10-8-20)19-18(23-13)14-3-5-15(24-2)6-4-14/h3-6H,7-12H2,1-2H3.
What are the key properties of 2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone?
2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 378.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 3238837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).