tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate

C19H26ClN3O3S — CID 3762551

About tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate

tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate (PubChem CID 3762551) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
• PubChem CID: 3762551
• Molecular Formula: C19H26ClN3O3S
• Molecular Weight: 411.96 g/mol
• Exact Mass: 411.14
• IUPAC Name: tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(SCc2ccccc2Cl)o1
• InChI: InChI=1S/C19H26ClN3O3S/c1-6-12(2)15(21-17(24)26-19(3,4)5)16-22-23-18(25-16)27-11-13-9-7-8-10-14(13)20/h7-10,12,15H,6,11H2,1-5H3,(H,21,24)
• InChIKey: RYTPEQQOLSFIHJ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.96
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate (CID 3762551) is tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(SCc2ccccc2Cl)o1.

What is the InChIKey of tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

The InChIKey is RYTPEQQOLSFIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-6-12(2)15(21-17(24)26-19(3,4)5)16-22-23-18(25-16)27-11-13-9-7-8-10-14(13)20/h7-10,12,15H,6,11H2,1-5H3,(H,21,24).

What are the key properties of tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate has a molecular weight of 411.96 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate is sourced from PubChem (CID 3762551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).