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

C20H19N5O2S2 — CID 27914421

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

N-(2,3-dimethylphenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 27914421) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 27914421
• Molecular Formula: C20H19N5O2S2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.10
• IUPAC Name: N-(2,3-dimethylphenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
• SMILES: COc1ccc(-c2nnc(CSc3nnc(Nc4cccc(C)c4C)s3)o2)cc1
• InChI: InChI=1S/C20H19N5O2S2/c1-12-5-4-6-16(13(12)2)21-19-24-25-20(29-19)28-11-17-22-23-18(27-17)14-7-9-15(26-3)10-8-14/h4-10H,11H2,1-3H3,(H,21,24)
• InChIKey: HQKHDLGFZNOFRG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 85.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(2,3-dimethylphenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 27914421) is N-(2,3-dimethylphenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is COc1ccc(-c2nnc(CSc3nnc(Nc4cccc(C)c4C)s3)o2)cc1.

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

The InChIKey is HQKHDLGFZNOFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-12-5-4-6-16(13(12)2)21-19-24-25-20(29-19)28-11-17-22-23-18(27-17)14-7-9-15(26-3)10-8-14/h4-10H,11H2,1-3H3,(H,21,24).

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

N-(2,3-dimethylphenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 425.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 27914421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).