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

C48H66N10O8S2 — CID 172943978

About 4-[5-[(3R)-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-[(3S)-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-[(3R)-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-[(3S)-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 172943978) has the molecular formula C48H66N10O8S2 and a molecular weight of 975.25 g/mol. Its IUPAC name is 4-[5-[(3R)-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-[(3S)-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-[(3R)-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-[(3S)-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: 172943978
• Molecular Formula: C48H66N10O8S2
• Molecular Weight: 975.25 g/mol
• Exact Mass: 974.45
• IUPAC Name: 4-[5-[(3R)-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-[(3S)-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(OCC[C@@H](C)CCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21.CCO/N=C1\CCc2cc(OCC[C@H](C)CCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21
• InChI: InChI=1S/2C24H33N5O4S/c2*1-3-33-27-23-7-4-19-16-21(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/h2*5-6,8,11,16-18H,3-4,7,9-10,12-15H2,1-2H3,(H2,25,26)/b2*27-23+/t2*18-/m10/s1
• InChIKey: BQFXEGAEKZCIPC-NIZHXYFSSA-N
• XLogP: 6.43
• TPSA: 220.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.25
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[(3R)-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-[(3S)-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-[(3R)-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-[(3S)-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 172943978) is 4-[5-[(3R)-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-[(3S)-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-[(3R)-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-[(3S)-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-[(3R)-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-[(3S)-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(OCC[C@@H](C)CCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21.CCO/N=C1\CCc2cc(OCC[C@H](C)CCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21.

What is the InChIKey of 4-[5-[(3R)-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-[(3S)-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 BQFXEGAEKZCIPC-NIZHXYFSSA-N. The full InChI is InChI=1S/2C24H33N5O4S/c2*1-3-33-27-23-7-4-19-16-21(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/h2*5-6,8,11,16-18H,3-4,7,9-10,12-15H2,1-2H3,(H2,25,26)/b2*27-23+/t2*18-/m10/s1.

What are the key properties of 4-[5-[(3R)-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-[(3S)-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-[(3R)-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-[(3S)-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 975.25 g/mol, XLogP of 6.43, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3R)-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-[(3S)-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 172943978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).