3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione

C26H32N4O2S — CID 14183680

About 3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione

3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione (PubChem CID 14183680) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione
• PubChem CID: 14183680
• Molecular Formula: C26H32N4O2S
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.22
• IUPAC Name: 3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione
• SMILES: O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2ncccc2-c2ccccc2)CC1
• InChI: InChI=1S/C26H32N4O2S/c31-24-26(12-4-5-13-26)33-25(32)30(24)16-7-6-15-28-17-19-29(20-18-28)23-22(11-8-14-27-23)21-9-2-1-3-10-21/h1-3,8-11,14H,4-7,12-13,15-20H2
• InChIKey: FUPHESAHOIDKIG-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 56.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.64
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione?

The IUPAC name of 3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione (CID 14183680) is 3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione.

What is the SMILES notation for 3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione?

The canonical SMILES for 3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione is O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2ncccc2-c2ccccc2)CC1.

What is the InChIKey of 3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione?

The InChIKey is FUPHESAHOIDKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c31-24-26(12-4-5-13-26)33-25(32)30(24)16-7-6-15-28-17-19-29(20-18-28)23-22(11-8-14-27-23)21-9-2-1-3-10-21/h1-3,8-11,14H,4-7,12-13,15-20H2.

What are the key properties of 3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione?

3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione has a molecular weight of 464.64 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 14183680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).