3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one

C22H30N4OS2 — CID 10502774

About 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one

3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one (PubChem CID 10502774) has the molecular formula C22H30N4OS2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one.

Molecular Properties

• Compound Name: 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one
• PubChem CID: 10502774
• Molecular Formula: C22H30N4OS2
• Molecular Weight: 430.64 g/mol
• Exact Mass: 430.19
• IUPAC Name: 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one
• SMILES: O=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12CCCC2
• InChI: InChI=1S/C22H30N4OS2/c27-21-22(9-3-4-10-22)28-17-26(21)12-6-5-11-24-13-15-25(16-14-24)20-18-7-1-2-8-19(18)29-23-20/h1-2,7-8H,3-6,9-17H2
• InChIKey: OHTLSULMMUNZKQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 39.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one?

The IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one (CID 10502774) is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one.

What is the SMILES notation for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one?

The canonical SMILES for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one is O=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12CCCC2.

What is the InChIKey of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one?

The InChIKey is OHTLSULMMUNZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS2/c27-21-22(9-3-4-10-22)28-17-26(21)12-6-5-11-24-13-15-25(16-14-24)20-18-7-1-2-8-19(18)29-23-20/h1-2,7-8H,3-6,9-17H2.

What are the key properties of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one?

3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one has a molecular weight of 430.64 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one is sourced from PubChem (CID 10502774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).