4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine

C15H14BrN5O2S2 — CID 60588645

IUPAC4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine
SMILESBrc1ccccc1-c1nnc(CSc2nnc(N3CCOCC3)s2)o1
InChIInChI=1S/C15H14BrN5O2S2/c16-11-4-2-1-3-10(11)13-18-17-12(23-13)9-24-15-20-19-14(25-15)21-5-7-22-8-6-21/h1-4H,5-9H2
InChIKeyVAHJLWYNYZPANV-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.48
Rot. Bonds5

About 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine

4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine (PubChem CID 60588645) has the molecular formula C15H14BrN5O2S2 and a molecular weight of 440.35 g/mol. Its IUPAC name is 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine
PubChem CID60588645
Molecular FormulaC15H14BrN5O2S2
Molecular Weight440.35 g/mol
Exact Mass438.98
IUPAC Name4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine
SMILESBrc1ccccc1-c1nnc(CSc2nnc(N3CCOCC3)s2)o1
InChIInChI=1S/C15H14BrN5O2S2/c16-11-4-2-1-3-10(11)13-18-17-12(23-13)9-24-15-20-19-14(25-15)21-5-7-22-8-6-21/h1-4H,5-9H2
InChIKeyVAHJLWYNYZPANV-UHFFFAOYSA-N
XLogP3.48
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine?
The IUPAC name of 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine (CID 60588645) is 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine.
What is the SMILES notation for 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine?
The canonical SMILES for 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine is Brc1ccccc1-c1nnc(CSc2nnc(N3CCOCC3)s2)o1.
What is the InChIKey of 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine?
The InChIKey is VAHJLWYNYZPANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O2S2/c16-11-4-2-1-3-10(11)13-18-17-12(23-13)9-24-15-20-19-14(25-15)21-5-7-22-8-6-21/h1-4H,5-9H2.
What are the key properties of 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine?
4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine has a molecular weight of 440.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine is sourced from PubChem (CID 60588645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).