2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole

C16H10BrN5O2S — CID 29335654

IUPAC2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)o3)o2)cc1
InChIInChI=1S/C16H10BrN5O2S/c17-12-3-1-10(2-4-12)14-20-19-13(23-14)9-25-16-22-21-15(24-16)11-5-7-18-8-6-11/h1-8H,9H2
InChIKeyQTLNDZISXAASHT-UHFFFAOYSA-N
MW416.26 g/mol
LogP4.24
Rot. Bonds5

About 2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole

2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 29335654) has the molecular formula C16H10BrN5O2S and a molecular weight of 416.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID29335654
Molecular FormulaC16H10BrN5O2S
Molecular Weight416.26 g/mol
Exact Mass414.97
IUPAC Name2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)o3)o2)cc1
InChIInChI=1S/C16H10BrN5O2S/c17-12-3-1-10(2-4-12)14-20-19-13(23-14)9-25-16-22-21-15(24-16)11-5-7-18-8-6-11/h1-8H,9H2
InChIKeyQTLNDZISXAASHT-UHFFFAOYSA-N
XLogP4.24
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 29335654) is 2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole is Brc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)o3)o2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is QTLNDZISXAASHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN5O2S/c17-12-3-1-10(2-4-12)14-20-19-13(23-14)9-25-16-22-21-15(24-16)11-5-7-18-8-6-11/h1-8H,9H2.
What are the key properties of 2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 416.26 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 29335654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).