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

C20H27N3O3S — CID 6105839

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

tert-butyl N-[2-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]carbamate (PubChem CID 6105839) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]carbamate
• PubChem CID: 6105839
• Molecular Formula: C20H27N3O3S
• Molecular Weight: 389.52 g/mol
• Exact Mass: 389.18
• IUPAC Name: tert-butyl N-[2-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]carbamate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)c1nnc(SC/C=C/c2ccccc2)o1
• InChI: InChI=1S/C20H27N3O3S/c1-14(2)16(21-18(24)26-20(3,4)5)17-22-23-19(25-17)27-13-9-12-15-10-7-6-8-11-15/h6-12,14,16H,13H2,1-5H3,(H,21,24)/b12-9+
• InChIKey: HUKHLXLWJWNBCV-FMIVXFBMSA-N
• XLogP: 5.10
• 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	389.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]carbamate (CID 6105839) is tert-butyl N-[2-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]carbamate.

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

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

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

The InChIKey is HUKHLXLWJWNBCV-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14(2)16(21-18(24)26-20(3,4)5)17-22-23-19(25-17)27-13-9-12-15-10-7-6-8-11-15/h6-12,14,16H,13H2,1-5H3,(H,21,24)/b12-9+.

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

tert-butyl N-[2-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]carbamate has a molecular weight of 389.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]carbamate is sourced from PubChem (CID 6105839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).