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

C20H26ClN3O4S — CID 92507849

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

tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate (PubChem CID 92507849) has the molecular formula C20H26ClN3O4S and a molecular weight of 439.97 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
• PubChem CID: 92507849
• Molecular Formula: C20H26ClN3O4S
• Molecular Weight: 439.97 g/mol
• Exact Mass: 439.13
• IUPAC Name: tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
• SMILES: CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C20H26ClN3O4S/c1-6-12(2)16(22-18(26)28-20(3,4)5)17-23-24-19(27-17)29-11-15(25)13-7-9-14(21)10-8-13/h7-10,12,16H,6,11H2,1-5H3,(H,22,26)/t12-,16-/m1/s1
• InChIKey: ZJHYWCDBMLSWBM-MLGOLLRUSA-N
• XLogP: 5.31
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.97
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate (CID 92507849) is tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate is CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1.

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

The InChIKey is ZJHYWCDBMLSWBM-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H26ClN3O4S/c1-6-12(2)16(22-18(26)28-20(3,4)5)17-23-24-19(27-17)29-11-15(25)13-7-9-14(21)10-8-13/h7-10,12,16H,6,11H2,1-5H3,(H,22,26)/t12-,16-/m1/s1.

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

tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate has a molecular weight of 439.97 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate is sourced from PubChem (CID 92507849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).