2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole

C18H15BrN4O2S2 — CID 55923619

IUPAC2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
SMILESCC(Cc1nnc(SCc2nc(-c3cc(Br)cs3)no2)o1)c1ccccc1
InChIInChI=1S/C18H15BrN4O2S2/c1-11(12-5-3-2-4-6-12)7-15-21-22-18(24-15)27-10-16-20-17(23-25-16)14-8-13(19)9-26-14/h2-6,8-9,11H,7,10H2,1H3
InChIKeyHEEYKTHQUQHGFZ-UHFFFAOYSA-N
MW463.38 g/mol
LogP5.58
Rot. Bonds7

About 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole

2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole (PubChem CID 55923619) has the molecular formula C18H15BrN4O2S2 and a molecular weight of 463.38 g/mol. Its IUPAC name is 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
PubChem CID55923619
Molecular FormulaC18H15BrN4O2S2
Molecular Weight463.38 g/mol
Exact Mass461.98
IUPAC Name2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
SMILESCC(Cc1nnc(SCc2nc(-c3cc(Br)cs3)no2)o1)c1ccccc1
InChIInChI=1S/C18H15BrN4O2S2/c1-11(12-5-3-2-4-6-12)7-15-21-22-18(24-15)27-10-16-20-17(23-25-16)14-8-13(19)9-26-14/h2-6,8-9,11H,7,10H2,1H3
InChIKeyHEEYKTHQUQHGFZ-UHFFFAOYSA-N
XLogP5.58
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole (CID 55923619) is 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole is CC(Cc1nnc(SCc2nc(-c3cc(Br)cs3)no2)o1)c1ccccc1.
What is the InChIKey of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
The InChIKey is HEEYKTHQUQHGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2S2/c1-11(12-5-3-2-4-6-12)7-15-21-22-18(24-15)27-10-16-20-17(23-25-16)14-8-13(19)9-26-14/h2-6,8-9,11H,7,10H2,1H3.
What are the key properties of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole?
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole has a molecular weight of 463.38 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 55923619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).