ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C21H28N6O2S — CID 139512579

About ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 139512579) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 139512579
• Molecular Formula: C21H28N6O2S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.20
• IUPAC Name: ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CCC(N3CCN(c4ncccc4-c4cnsn4)CC3)C2)C1
• InChI: InChI=1S/C21H28N6O2S/c1-2-29-20(28)27-14-21(15-27)6-5-16(12-21)25-8-10-26(11-9-25)19-17(4-3-7-22-19)18-13-23-30-24-18/h3-4,7,13,16H,2,5-6,8-12,14-15H2,1H3
• InChIKey: VIERCVZDQKBAEV-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 74.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 139512579) is ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CCC(N3CCN(c4ncccc4-c4cnsn4)CC3)C2)C1.

What is the InChIKey of ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is VIERCVZDQKBAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-2-29-20(28)27-14-21(15-27)6-5-16(12-21)25-8-10-26(11-9-25)19-17(4-3-7-22-19)18-13-23-30-24-18/h3-4,7,13,16H,2,5-6,8-12,14-15H2,1H3.

What are the key properties of ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 428.56 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[3-(1,2,5-thiadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 139512579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).