4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione

C30H32N4O3S — CID 45198682

About 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione

4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione (PubChem CID 45198682) has the molecular formula C30H32N4O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
• PubChem CID: 45198682
• Molecular Formula: C30H32N4O3S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.22
• IUPAC Name: 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
• SMILES: CC1CCCCN1C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2nc(-c4ccccc4)cs2)C3=O)C1
• InChI: InChI=1S/C30H32N4O3S/c1-20-9-5-6-16-33(20)28(35)22-12-8-15-32(17-22)25-14-7-13-23-27(25)30(37)34(29(23)36)18-26-31-24(19-38-26)21-10-3-2-4-11-21/h2-4,7,10-11,13-14,19-20,22H,5-6,8-9,12,15-18H2,1H3
• InChIKey: UMNBMFJWTYZPPY-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?

The IUPAC name of 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione (CID 45198682) is 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione.

What is the SMILES notation for 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?

The canonical SMILES for 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione is CC1CCCCN1C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2nc(-c4ccccc4)cs2)C3=O)C1.

What is the InChIKey of 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?

The InChIKey is UMNBMFJWTYZPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3S/c1-20-9-5-6-16-33(20)28(35)22-12-8-15-32(17-22)25-14-7-13-23-27(25)30(37)34(29(23)36)18-26-31-24(19-38-26)21-10-3-2-4-11-21/h2-4,7,10-11,13-14,19-20,22H,5-6,8-9,12,15-18H2,1H3.

What are the key properties of 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?

4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 528.68 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 45198682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).