[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate

C29H35N5O5S — CID 87877675

About [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate

[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 87877675) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate
• PubChem CID: 87877675
• Molecular Formula: C29H35N5O5S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.24
• IUPAC Name: [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(Oc2ccc(OCC3CCN(C(=O)Oc4ccc(N(S)C(=O)NC(C)(C)C)cn4)CC3)cc2)nc1
• InChI: InChI=1S/C29H35N5O5S/c1-20-5-11-25(30-17-20)38-24-9-7-23(8-10-24)37-19-21-13-15-33(16-14-21)28(36)39-26-12-6-22(18-31-26)34(40)27(35)32-29(2,3)4/h5-12,17-18,21,40H,13-16,19H2,1-4H3,(H,32,35)
• InChIKey: UOMDUCSWIUAGIZ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 106.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate?

The IUPAC name of [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate (CID 87877675) is [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate?

The canonical SMILES for [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate is Cc1ccc(Oc2ccc(OCC3CCN(C(=O)Oc4ccc(N(S)C(=O)NC(C)(C)C)cn4)CC3)cc2)nc1.

What is the InChIKey of [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate?

The InChIKey is UOMDUCSWIUAGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-20-5-11-25(30-17-20)38-24-9-7-23(8-10-24)37-19-21-13-15-33(16-14-21)28(36)39-26-12-6-22(18-31-26)34(40)27(35)32-29(2,3)4/h5-12,17-18,21,40H,13-16,19H2,1-4H3,(H,32,35).

What are the key properties of [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate?

[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 565.70 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 87877675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).