tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate

C32H35N3O4S — CID 21108565

About tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate

tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate (PubChem CID 21108565) has the molecular formula C32H35N3O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate
• PubChem CID: 21108565
• Molecular Formula: C32H35N3O4S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.23
• IUPAC Name: tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(/C=C/c1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1)Cc1ccccc1
• InChI: InChI=1S/C32H35N3O4S/c1-32(2,3)39-31(36)33-27(22-25-10-6-4-7-11-25)19-16-24-14-17-26(18-15-24)30-35-34-29(38-30)23-40-21-20-37-28-12-8-5-9-13-28/h4-19,27H,20-23H2,1-3H3,(H,33,36)/b19-16+
• InChIKey: UCDMMARLOJGCQE-KNTRCKAVSA-N
• XLogP: 7.20
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate (CID 21108565) is tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate is CC(C)(C)OC(=O)NC(/C=C/c1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1)Cc1ccccc1.

What is the InChIKey of tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate?

The InChIKey is UCDMMARLOJGCQE-KNTRCKAVSA-N. The full InChI is InChI=1S/C32H35N3O4S/c1-32(2,3)39-31(36)33-27(22-25-10-6-4-7-11-25)19-16-24-14-17-26(18-15-24)30-35-34-29(38-30)23-40-21-20-37-28-12-8-5-9-13-28/h4-19,27H,20-23H2,1-3H3,(H,33,36)/b19-16+.

What are the key properties of tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate?

tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate has a molecular weight of 557.72 g/mol, XLogP of 7.20, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 21108565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).