4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione

C30H33N5O3S — CID 98296819

About 4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione

4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 98296819) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• PubChem CID: 98296819
• Molecular Formula: C30H33N5O3S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.23
• IUPAC Name: 4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• SMILES: Cc1ccc(N2CCN(C(=O)C3CCN(c4cccc5c4C(=O)N([C@@H](C)c4nccs4)C5=O)CC3)CC2)cc1
• InChI: InChI=1S/C30H33N5O3S/c1-20-6-8-23(9-7-20)32-15-17-34(18-16-32)28(36)22-10-13-33(14-11-22)25-5-3-4-24-26(25)30(38)35(29(24)37)21(2)27-31-12-19-39-27/h3-9,12,19,21-22H,10-11,13-18H2,1-2H3/t21-/m0/s1
• InChIKey: BGDXTVJQUROQFP-NRFANRHFSA-N
• XLogP: 4.37
• TPSA: 77.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?

The IUPAC name of 4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione (CID 98296819) is 4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione.

What is the SMILES notation for 4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?

The canonical SMILES for 4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione is Cc1ccc(N2CCN(C(=O)C3CCN(c4cccc5c4C(=O)N([C@@H](C)c4nccs4)C5=O)CC3)CC2)cc1.

What is the InChIKey of 4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?

The InChIKey is BGDXTVJQUROQFP-NRFANRHFSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-20-6-8-23(9-7-20)32-15-17-34(18-16-32)28(36)22-10-13-33(14-11-22)25-5-3-4-24-26(25)30(38)35(29(24)37)21(2)27-31-12-19-39-27/h3-9,12,19,21-22H,10-11,13-18H2,1-2H3/t21-/m0/s1.

What are the key properties of 4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?

4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 543.69 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 98296819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).