[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate

C21H23ClN6O3S — CID 11306046

About [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate

[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 11306046) has the molecular formula C21H23ClN6O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate
• PubChem CID: 11306046
• Molecular Formula: C21H23ClN6O3S
• Molecular Weight: 474.97 g/mol
• Exact Mass: 474.12
• IUPAC Name: [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate
• SMILES: CC(C)C1NC(=S)N(c2ccc(OC(=O)N3CCN(c4ccc(Cl)cn4)CC3)cn2)C1=O
• InChI: InChI=1S/C21H23ClN6O3S/c1-13(2)18-19(29)28(20(32)25-18)17-6-4-15(12-24-17)31-21(30)27-9-7-26(8-10-27)16-5-3-14(22)11-23-16/h3-6,11-13,18H,7-10H2,1-2H3,(H,25,32)
• InChIKey: JLORPNBWRRXHRN-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.97
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate?

The IUPAC name of [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate (CID 11306046) is [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate.

What is the SMILES notation for [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate?

The canonical SMILES for [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate is CC(C)C1NC(=S)N(c2ccc(OC(=O)N3CCN(c4ccc(Cl)cn4)CC3)cn2)C1=O.

What is the InChIKey of [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate?

The InChIKey is JLORPNBWRRXHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3S/c1-13(2)18-19(29)28(20(32)25-18)17-6-4-15(12-24-17)31-21(30)27-9-7-26(8-10-27)16-5-3-14(22)11-23-16/h3-6,11-13,18H,7-10H2,1-2H3,(H,25,32).

What are the key properties of [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate?

[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 474.97 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 11306046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).