5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine

C16H16F3N5O2S2 — CID 46567554

About 5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine

5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46567554) has the molecular formula C16H16F3N5O2S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 46567554
• Molecular Formula: C16H16F3N5O2S2
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.07
• IUPAC Name: 5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine
• SMILES: CCCc1noc(C(C)Sc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)n1
• InChI: InChI=1S/C16H16F3N5O2S2/c1-3-4-12-21-13(26-24-12)9(2)27-15-23-22-14(28-15)20-10-5-7-11(8-6-10)25-16(17,18)19/h5-9H,3-4H2,1-2H3,(H,20,22)
• InChIKey: LIXDBKXKVBZXGN-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 85.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of 5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine (CID 46567554) is 5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for 5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for 5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine is CCCc1noc(C(C)Sc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)n1.

What is the InChIKey of 5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is LIXDBKXKVBZXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2S2/c1-3-4-12-21-13(26-24-12)9(2)27-15-23-22-14(28-15)20-10-5-7-11(8-6-10)25-16(17,18)19/h5-9H,3-4H2,1-2H3,(H,20,22).

What are the key properties of 5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine?

5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 431.47 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46567554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).