4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

C24H33N5O4S — CID 118492171

About 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (PubChem CID 118492171) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
• PubChem CID: 118492171
• Molecular Formula: C24H33N5O4S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.23
• IUPAC Name: 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
• SMILES: CCO/N=C1\CCc2cc(OCCC(C)CCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21
• InChI: InChI=1S/C24H33N5O4S/c1-3-33-27-23-7-4-19-16-21(5-6-22(19)23)32-15-10-18(2)9-12-28-13-14-29(34(28,30)31)20-8-11-26-24(25)17-20/h5-6,8,11,16-18H,3-4,7,9-10,12-15H2,1-2H3,(H2,25,26)/b27-23+
• InChIKey: HDNCUIFOFBNSFH-SLEBQGDGSA-N
• XLogP: 3.21
• TPSA: 110.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?

The IUPAC name of 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (CID 118492171) is 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.

What is the SMILES notation for 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?

The canonical SMILES for 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is CCO/N=C1\CCc2cc(OCCC(C)CCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21.

What is the InChIKey of 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?

The InChIKey is HDNCUIFOFBNSFH-SLEBQGDGSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-3-33-27-23-7-4-19-16-21(5-6-22(19)23)32-15-10-18(2)9-12-28-13-14-29(34(28,30)31)20-8-11-26-24(25)17-20/h5-6,8,11,16-18H,3-4,7,9-10,12-15H2,1-2H3,(H2,25,26)/b27-23+.

What are the key properties of 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?

4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine has a molecular weight of 487.63 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 118492171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).