5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine

C16H12BrN5O2S3 — CID 60541063

About 5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine

5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 60541063) has the molecular formula C16H12BrN5O2S3 and a molecular weight of 482.41 g/mol. Its IUPAC name is 5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
• PubChem CID: 60541063
• Molecular Formula: C16H12BrN5O2S3
• Molecular Weight: 482.41 g/mol
• Exact Mass: 480.93
• IUPAC Name: 5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
• SMILES: COc1cccc(Nc2nnc(SCc3nc(-c4cc(Br)cs4)no3)s2)c1
• InChI: InChI=1S/C16H12BrN5O2S3/c1-23-11-4-2-3-10(6-11)18-15-20-21-16(27-15)26-8-13-19-14(22-24-13)12-5-9(17)7-25-12/h2-7H,8H2,1H3,(H,18,20)
• InChIKey: UDLDXGCFBMZZSG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 85.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine?

The IUPAC name of 5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 60541063) is 5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for 5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine?

The canonical SMILES for 5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1cccc(Nc2nnc(SCc3nc(-c4cc(Br)cs4)no3)s2)c1.

What is the InChIKey of 5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine?

The InChIKey is UDLDXGCFBMZZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O2S3/c1-23-11-4-2-3-10(6-11)18-15-20-21-16(27-15)26-8-13-19-14(22-24-13)12-5-9(17)7-25-12/h2-7H,8H2,1H3,(H,18,20).

What are the key properties of 5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine?

5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 482.41 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 60541063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).