3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one

C16H19N3O3S — CID 851249

IUPAC3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCc1cccc(-c2nnc(SCCC(=O)N3CCOCC3)o2)c1
InChIInChI=1S/C16H19N3O3S/c1-12-3-2-4-13(11-12)15-17-18-16(22-15)23-10-5-14(20)19-6-8-21-9-7-19/h2-4,11H,5-10H2,1H3
InChIKeyZEIZWUBRBSJFOA-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.39
Rot. Bonds5

About 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one

3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one (PubChem CID 851249) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
PubChem CID851249
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCc1cccc(-c2nnc(SCCC(=O)N3CCOCC3)o2)c1
InChIInChI=1S/C16H19N3O3S/c1-12-3-2-4-13(11-12)15-17-18-16(22-15)23-10-5-14(20)19-6-8-21-9-7-19/h2-4,11H,5-10H2,1H3
InChIKeyZEIZWUBRBSJFOA-UHFFFAOYSA-N
XLogP2.39
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one (CID 851249) is 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one is Cc1cccc(-c2nnc(SCCC(=O)N3CCOCC3)o2)c1.
What is the InChIKey of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is ZEIZWUBRBSJFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-12-3-2-4-13(11-12)15-17-18-16(22-15)23-10-5-14(20)19-6-8-21-9-7-19/h2-4,11H,5-10H2,1H3.
What are the key properties of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 333.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 851249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).