5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one

C18H24N4OS3 — CID 56551585

About 5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one

5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one (PubChem CID 56551585) has the molecular formula C18H24N4OS3 and a molecular weight of 408.62 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one
• PubChem CID: 56551585
• Molecular Formula: C18H24N4OS3
• Molecular Weight: 408.62 g/mol
• Exact Mass: 408.11
• IUPAC Name: 5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one
• SMILES: O=C(CCCCC1CCSS1)N1CCN(c2nc3cccnc3s2)CC1
• InChI: InChI=1S/C18H24N4OS3/c23-16(6-2-1-4-14-7-13-24-26-14)21-9-11-22(12-10-21)18-20-15-5-3-8-19-17(15)25-18/h3,5,8,14H,1-2,4,6-7,9-13H2
• InChIKey: CYTPZGRPVDJMAH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 49.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one?

The IUPAC name of 5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one (CID 56551585) is 5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one.

What is the SMILES notation for 5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one?

The canonical SMILES for 5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one is O=C(CCCCC1CCSS1)N1CCN(c2nc3cccnc3s2)CC1.

What is the InChIKey of 5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one?

The InChIKey is CYTPZGRPVDJMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS3/c23-16(6-2-1-4-14-7-13-24-26-14)21-9-11-22(12-10-21)18-20-15-5-3-8-19-17(15)25-18/h3,5,8,14H,1-2,4,6-7,9-13H2.

What are the key properties of 5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one?

5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 408.62 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 56551585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).