tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate

C27H38N4O5S — CID 22562510

About tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate

tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate (PubChem CID 22562510) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate
• PubChem CID: 22562510
• Molecular Formula: C27H38N4O5S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.26
• IUPAC Name: tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1
• InChI: InChI=1S/C27H38N4O5S/c1-26(2,3)36-25(34)29-15-13-28(14-16-29)11-7-6-8-12-30-24(37)31(23(33)27(30,4)5)20-9-10-21-19(17-20)18-35-22(21)32/h9-10,17H,6-8,11-16,18H2,1-5H3
• InChIKey: YAYIAQMLGGQSHG-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate (CID 22562510) is tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1.

What is the InChIKey of tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate?

The InChIKey is YAYIAQMLGGQSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-26(2,3)36-25(34)29-15-13-28(14-16-29)11-7-6-8-12-30-24(37)31(23(33)27(30,4)5)20-9-10-21-19(17-20)18-35-22(21)32/h9-10,17H,6-8,11-16,18H2,1-5H3.

What are the key properties of tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate has a molecular weight of 530.69 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate is sourced from PubChem (CID 22562510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).