5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

C23H31N5O4S — CID 118492170

About 5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (PubChem CID 118492170) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
• PubChem CID: 118492170
• Molecular Formula: C23H31N5O4S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.21
• IUPAC Name: 5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
• SMILES: CCO/N=C1\CCc2cc(OCCCCCN3CCN(c4ccc(N)nc4)S3(=O)=O)ccc21
• InChI: InChI=1S/C23H31N5O4S/c1-2-32-26-22-10-6-18-16-20(8-9-21(18)22)31-15-5-3-4-12-27-13-14-28(33(27,29)30)19-7-11-23(24)25-17-19/h7-9,11,16-17H,2-6,10,12-15H2,1H3,(H2,24,25)/b26-22+
• InChIKey: LHXFXICOIQDFDN-XTCLZLMSSA-N
• XLogP: 2.97
• TPSA: 110.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?

The IUPAC name of 5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (CID 118492170) is 5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.

What is the SMILES notation for 5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?

The canonical SMILES for 5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is CCO/N=C1\CCc2cc(OCCCCCN3CCN(c4ccc(N)nc4)S3(=O)=O)ccc21.

What is the InChIKey of 5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?

The InChIKey is LHXFXICOIQDFDN-XTCLZLMSSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-2-32-26-22-10-6-18-16-20(8-9-21(18)22)31-15-5-3-4-12-27-13-14-28(33(27,29)30)19-7-11-23(24)25-17-19/h7-9,11,16-17H,2-6,10,12-15H2,1H3,(H2,24,25)/b26-22+.

What are the key properties of 5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?

5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine has a molecular weight of 473.60 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 118492170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).