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

C15H16BrN3O3S — CID 17428490

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCC(Sc1nnc(-c2ccccc2Br)o1)C(=O)N1CCOCC1
InChIInChI=1S/C15H16BrN3O3S/c1-10(14(20)19-6-8-21-9-7-19)23-15-18-17-13(22-15)11-4-2-3-5-12(11)16/h2-5,10H,6-9H2,1H3
InChIKeyKPVXJAIIGBESSS-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.84
Rot. Bonds4

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

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one (PubChem CID 17428490) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
PubChem CID17428490
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCC(Sc1nnc(-c2ccccc2Br)o1)C(=O)N1CCOCC1
InChIInChI=1S/C15H16BrN3O3S/c1-10(14(20)19-6-8-21-9-7-19)23-15-18-17-13(22-15)11-4-2-3-5-12(11)16/h2-5,10H,6-9H2,1H3
InChIKeyKPVXJAIIGBESSS-UHFFFAOYSA-N
XLogP2.84
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one (CID 17428490) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one is CC(Sc1nnc(-c2ccccc2Br)o1)C(=O)N1CCOCC1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is KPVXJAIIGBESSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c1-10(14(20)19-6-8-21-9-7-19)23-15-18-17-13(22-15)11-4-2-3-5-12(11)16/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 398.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 17428490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).