tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate

C23H25N3O5S — CID 134443425

About tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate

tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate (PubChem CID 134443425) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
• PubChem CID: 134443425
• Molecular Formula: C23H25N3O5S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.15
• IUPAC Name: tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1nc(-c2ccc(Oc3ccc(SCC4CO4)cc3)cc2)no1
• InChI: InChI=1S/C23H25N3O5S/c1-23(2,3)30-22(27)24-12-20-25-21(26-31-20)15-4-6-16(7-5-15)29-17-8-10-19(11-9-17)32-14-18-13-28-18/h4-11,18H,12-14H2,1-3H3,(H,24,27)
• InChIKey: TVMOUCVZOJRITD-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 99.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate (CID 134443425) is tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(-c2ccc(Oc3ccc(SCC4CO4)cc3)cc2)no1.

What is the InChIKey of tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?

The InChIKey is TVMOUCVZOJRITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-23(2,3)30-22(27)24-12-20-25-21(26-31-20)15-4-6-16(7-5-15)29-17-8-10-19(11-9-17)32-14-18-13-28-18/h4-11,18H,12-14H2,1-3H3,(H,24,27).

What are the key properties of tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?

tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate has a molecular weight of 455.54 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 134443425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).