tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate

C24H34ClN5O7S — CID 66850714

About tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate (PubChem CID 66850714) has the molecular formula C24H34ClN5O7S and a molecular weight of 572.08 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 66850714
• Molecular Formula: C24H34ClN5O7S
• Molecular Weight: 572.08 g/mol
• Exact Mass: 571.19
• IUPAC Name: tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C2(CS(=O)(=O)N3CCC(Oc4ccc(Cl)cn4)CC3)NC(=O)NC2=O)CC1
• InChI: InChI=1S/C24H34ClN5O7S/c1-23(2,3)37-22(33)29-10-6-16(7-11-29)24(20(31)27-21(32)28-24)15-38(34,35)30-12-8-18(9-13-30)36-19-5-4-17(25)14-26-19/h4-5,14,16,18H,6-13,15H2,1-3H3,(H2,27,28,31,32)
• InChIKey: MQZFPXVBRFJWPU-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.08
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate (CID 66850714) is tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2(CS(=O)(=O)N3CCC(Oc4ccc(Cl)cn4)CC3)NC(=O)NC2=O)CC1.

What is the InChIKey of tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate?

The InChIKey is MQZFPXVBRFJWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN5O7S/c1-23(2,3)37-22(33)29-10-6-16(7-11-29)24(20(31)27-21(32)28-24)15-38(34,35)30-12-8-18(9-13-30)36-19-5-4-17(25)14-26-19/h4-5,14,16,18H,6-13,15H2,1-3H3,(H2,27,28,31,32).

What are the key properties of tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate has a molecular weight of 572.08 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66850714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).