N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide

C28H32N4O6S — CID 10187588

About N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide

N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide (PubChem CID 10187588) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide
• PubChem CID: 10187588
• Molecular Formula: C28H32N4O6S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.20
• IUPAC Name: N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide
• SMILES: CC(=O)N1CCC(C(NC(=O)c2ccc(CC3CCS(=O)(=O)c4ccccc43)cc2)C2NC(=O)NC2=O)CC1
• InChI: InChI=1S/C28H32N4O6S/c1-17(33)32-13-10-19(11-14-32)24(25-27(35)31-28(36)30-25)29-26(34)20-8-6-18(7-9-20)16-21-12-15-39(37,38)23-5-3-2-4-22(21)23/h2-9,19,21,24-25H,10-16H2,1H3,(H,29,34)(H2,30,31,35,36)
• InChIKey: FVUYFKBMARTIRQ-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide?

The IUPAC name of N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide (CID 10187588) is N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide.

What is the SMILES notation for N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide?

The canonical SMILES for N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide is CC(=O)N1CCC(C(NC(=O)c2ccc(CC3CCS(=O)(=O)c4ccccc43)cc2)C2NC(=O)NC2=O)CC1.

What is the InChIKey of N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide?

The InChIKey is FVUYFKBMARTIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-17(33)32-13-10-19(11-14-32)24(25-27(35)31-28(36)30-25)29-26(34)20-8-6-18(7-9-20)16-21-12-15-39(37,38)23-5-3-2-4-22(21)23/h2-9,19,21,24-25H,10-16H2,1H3,(H,29,34)(H2,30,31,35,36).

What are the key properties of N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide?

N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide has a molecular weight of 552.65 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-acetylpiperidin-4-yl)-(2,5-dioxoimidazolidin-4-yl)methyl]-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)methyl]benzamide is sourced from PubChem (CID 10187588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).