N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C19H19N5O2S2 — CID 26027813

About N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 26027813) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 26027813
• Molecular Formula: C19H19N5O2S2
• Molecular Weight: 413.53 g/mol
• Exact Mass: 413.10
• IUPAC Name: N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
• SMILES: CC(C)c1ccc(-c2noc(CSc3nnc(NCc4ccco4)s3)n2)cc1
• InChI: InChI=1S/C19H19N5O2S2/c1-12(2)13-5-7-14(8-6-13)17-21-16(26-24-17)11-27-19-23-22-18(28-19)20-10-15-4-3-9-25-15/h3-9,12H,10-11H2,1-2H3,(H,20,22)
• InChIKey: CCLDAENYLJCRJN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 89.87 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	413.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 26027813) is N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

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

The canonical SMILES for N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is CC(C)c1ccc(-c2noc(CSc3nnc(NCc4ccco4)s3)n2)cc1.

What is the InChIKey of N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is CCLDAENYLJCRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-12(2)13-5-7-14(8-6-13)17-21-16(26-24-17)11-27-19-23-22-18(28-19)20-10-15-4-3-9-25-15/h3-9,12H,10-11H2,1-2H3,(H,20,22).

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

N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 413.53 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 26027813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).