2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole

C18H13BrN4O2S — CID 30657321

IUPAC2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nc(CSc3nnc(-c4ccc(Br)cc4)o3)no2)cc1
InChIInChI=1S/C18H13BrN4O2S/c1-11-2-4-12(5-3-11)16-20-15(23-25-16)10-26-18-22-21-17(24-18)13-6-8-14(19)9-7-13/h2-9H,10H2,1H3
InChIKeyFWMHYMXCEJJBEV-UHFFFAOYSA-N
MW429.30 g/mol
LogP5.15
Rot. Bonds5

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

2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 30657321) has the molecular formula C18H13BrN4O2S and a molecular weight of 429.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID30657321
Molecular FormulaC18H13BrN4O2S
Molecular Weight429.30 g/mol
Exact Mass427.99
IUPAC Name2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nc(CSc3nnc(-c4ccc(Br)cc4)o3)no2)cc1
InChIInChI=1S/C18H13BrN4O2S/c1-11-2-4-12(5-3-11)16-20-15(23-25-16)10-26-18-22-21-17(24-18)13-6-8-14(19)9-7-13/h2-9H,10H2,1H3
InChIKeyFWMHYMXCEJJBEV-UHFFFAOYSA-N
XLogP5.15
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.30
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
2-(4-methoxyphenyl)-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46435511
2-ethylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35766151
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 54095590
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 43120201
2-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 18130665
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
2-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 7816260
2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8528974
2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 29338368
N-(2,5-dimethylphenyl)-3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 22587108

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 30657321) is 2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole is Cc1ccc(-c2nc(CSc3nnc(-c4ccc(Br)cc4)o3)no2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is FWMHYMXCEJJBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O2S/c1-11-2-4-12(5-3-11)16-20-15(23-25-16)10-26-18-22-21-17(24-18)13-6-8-14(19)9-7-13/h2-9H,10H2,1H3.
What are the key properties of 2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 429.30 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 30657321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).