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

C19H16ClN5O2S2 — CID 24522132

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

5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 24522132) has the molecular formula C19H16ClN5O2S2 and a molecular weight of 445.96 g/mol. Its IUPAC name is 5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 24522132
• Molecular Formula: C19H16ClN5O2S2
• Molecular Weight: 445.96 g/mol
• Exact Mass: 445.04
• IUPAC Name: 5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
• SMILES: COc1ccc(CNc2nnc(SCc3nc(-c4ccccc4Cl)no3)s2)cc1
• InChI: InChI=1S/C19H16ClN5O2S2/c1-26-13-8-6-12(7-9-13)10-21-18-23-24-19(29-18)28-11-16-22-17(25-27-16)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,23)
• InChIKey: LVIQUNPLUJKLHC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 85.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.96
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 24522132) is 5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine.

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

The canonical SMILES for 5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine is COc1ccc(CNc2nnc(SCc3nc(-c4ccccc4Cl)no3)s2)cc1.

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

The InChIKey is LVIQUNPLUJKLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S2/c1-26-13-8-6-12(7-9-13)10-21-18-23-24-19(29-18)28-11-16-22-17(25-27-16)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,23).

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

5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 445.96 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 24522132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).