N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

C27H41N3O4S — CID 169190900

About N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 169190900) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

• Compound Name: N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
• PubChem CID: 169190900
• Molecular Formula: C27H41N3O4S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.28
• IUPAC Name: N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
• SMILES: CC.Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.O=S1CCC(NC2CCCCC2)CC1
• InChI: InChI=1S/C14H14N2O3.C11H21NOS.C2H6/c1-8-2-3-10-9(6-8)7-16(14(10)19)11-4-5-12(17)15-13(11)18;13-14-8-6-11(7-9-14)12-10-4-2-1-3-5-10;1-2/h2-3,6,11H,4-5,7H2,1H3,(H,15,17,18);10-12H,1-9H2;1-2H3
• InChIKey: WPFVNPMPBWGZJC-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?

The IUPAC name of N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (CID 169190900) is N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

What is the SMILES notation for N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?

The canonical SMILES for N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is CC.Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.O=S1CCC(NC2CCCCC2)CC1.

What is the InChIKey of N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?

The InChIKey is WPFVNPMPBWGZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3.C11H21NOS.C2H6/c1-8-2-3-10-9(6-8)7-16(14(10)19)11-4-5-12(17)15-13(11)18;13-14-8-6-11(7-9-14)12-10-4-2-1-3-5-10;1-2/h2-3,6,11H,4-5,7H2,1H3,(H,15,17,18);10-12H,1-9H2;1-2H3.

What are the key properties of N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?

N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 503.71 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 169190900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).