N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide

C27H28N4O3S — CID 98609995

About N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide

N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide (PubChem CID 98609995) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide
• PubChem CID: 98609995
• Molecular Formula: C27H28N4O3S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.19
• IUPAC Name: N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(CNC(=S)N4CCN(c5ccccc5)CC4)C=C[C@H]3O2)cc1
• InChI: InChI=1S/C27H28N4O3S/c1-18-7-9-20(10-8-18)31-24(32)22-21-11-12-27(34-21,23(22)25(31)33)17-28-26(35)30-15-13-29(14-16-30)19-5-3-2-4-6-19/h2-12,21-23H,13-17H2,1H3,(H,28,35)/t21-,22-,23+,27+/m1/s1
• InChIKey: ZJKFYWVWCGMLAO-LAWREARLSA-N
• XLogP: 2.50
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide?

The IUPAC name of N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide (CID 98609995) is N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide.

What is the SMILES notation for N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide?

The canonical SMILES for N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide is Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(CNC(=S)N4CCN(c5ccccc5)CC4)C=C[C@H]3O2)cc1.

What is the InChIKey of N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide?

The InChIKey is ZJKFYWVWCGMLAO-LAWREARLSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-18-7-9-20(10-8-18)31-24(32)22-21-11-12-27(34-21,23(22)25(31)33)17-28-26(35)30-15-13-29(14-16-30)19-5-3-2-4-6-19/h2-12,21-23H,13-17H2,1H3,(H,28,35)/t21-,22-,23+,27+/m1/s1.

What are the key properties of N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide?

N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide has a molecular weight of 488.61 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 98609995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).