4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione

C30H33N5O3S — CID 45171553

About 4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione

4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione (PubChem CID 45171553) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• PubChem CID: 45171553
• Molecular Formula: C30H33N5O3S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.23
• IUPAC Name: 4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• SMILES: Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(c4cccc5c4C(=O)N(Cc4nccs4)C5=O)C3)CC2)c1
• InChI: InChI=1S/C30H33N5O3S/c1-20-8-9-21(2)25(17-20)32-12-14-33(15-13-32)28(36)22-5-4-11-34(18-22)24-7-3-6-23-27(24)30(38)35(29(23)37)19-26-31-10-16-39-26/h3,6-10,16-17,22H,4-5,11-15,18-19H2,1-2H3
• InChIKey: QQRNAYWDUGSLPS-UHFFFAOYSA-N
• XLogP: 4.12
• 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	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione (CID 45171553) is 4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione?

The canonical SMILES for 4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione is Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(c4cccc5c4C(=O)N(Cc4nccs4)C5=O)C3)CC2)c1.

What is the InChIKey of 4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione?

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

What are the key properties of 4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione?

4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 543.69 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 45171553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).