tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate

C26H34N6O4S2 — CID 68705514

About tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate (PubChem CID 68705514) has the molecular formula C26H34N6O4S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
• PubChem CID: 68705514
• Molecular Formula: C26H34N6O4S2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.21
• IUPAC Name: tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
• SMILES: COCCSc1cnc(Nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)ns2)c(Oc2cccnc2C)c1
• InChI: InChI=1S/C26H34N6O4S2/c1-17-20(7-6-10-27-17)35-21-15-19(37-14-13-34-5)16-28-23(21)30-24-29-22(31-38-24)18-8-11-32(12-9-18)25(33)36-26(2,3)4/h6-7,10,15-16,18H,8-9,11-14H2,1-5H3,(H,28,29,30,31)
• InChIKey: XYTOQBBBAGCXKN-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 111.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate (CID 68705514) is tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate is COCCSc1cnc(Nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)ns2)c(Oc2cccnc2C)c1.

What is the InChIKey of tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate?

The InChIKey is XYTOQBBBAGCXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S2/c1-17-20(7-6-10-27-17)35-21-15-19(37-14-13-34-5)16-28-23(21)30-24-29-22(31-38-24)18-8-11-32(12-9-18)25(33)36-26(2,3)4/h6-7,10,15-16,18H,8-9,11-14H2,1-5H3,(H,28,29,30,31).

What are the key properties of tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate has a molecular weight of 558.73 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 68705514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).