tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate

C21H29N3O3S — CID 7499523

About tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate

tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate (PubChem CID 7499523) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate
• PubChem CID: 7499523
• Molecular Formula: C21H29N3O3S
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.19
• IUPAC Name: tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SC/C=C/c2ccccc2)o1
• InChI: InChI=1S/C21H29N3O3S/c1-15(2)14-17(22-19(25)27-21(3,4)5)18-23-24-20(26-18)28-13-9-12-16-10-7-6-8-11-16/h6-12,15,17H,13-14H2,1-5H3,(H,22,25)/b12-9+/t17-/m0/s1
• InChIKey: BQYFFDGURDLXAC-KQPPXVQYSA-N
• XLogP: 5.49
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate (CID 7499523) is tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SC/C=C/c2ccccc2)o1.

What is the InChIKey of tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate?

The InChIKey is BQYFFDGURDLXAC-KQPPXVQYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-15(2)14-17(22-19(25)27-21(3,4)5)18-23-24-20(26-18)28-13-9-12-16-10-7-6-8-11-16/h6-12,15,17H,13-14H2,1-5H3,(H,22,25)/b12-9+/t17-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate?

tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate has a molecular weight of 403.55 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate is sourced from PubChem (CID 7499523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).