1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide

C31H27FN4O3S — CID 45200225

About 1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide

1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide (PubChem CID 45200225) has the molecular formula C31H27FN4O3S and a molecular weight of 554.65 g/mol. Its IUPAC name is 1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
• PubChem CID: 45200225
• Molecular Formula: C31H27FN4O3S
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.18
• IUPAC Name: 1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
• SMILES: O=C(NCc1nc(-c2ccccc2)cs1)C1CCCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)C1
• InChI: InChI=1S/C31H27FN4O3S/c32-23-11-4-7-20(15-23)17-36-30(38)24-12-5-13-26(28(24)31(36)39)35-14-6-10-22(18-35)29(37)33-16-27-34-25(19-40-27)21-8-2-1-3-9-21/h1-5,7-9,11-13,15,19,22H,6,10,14,16-18H2,(H,33,37)
• InChIKey: YBAZUVWREICTEL-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
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 1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide?

The IUPAC name of 1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide (CID 45200225) is 1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide is O=C(NCc1nc(-c2ccccc2)cs1)C1CCCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)C1.

What is the InChIKey of 1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide?

The InChIKey is YBAZUVWREICTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O3S/c32-23-11-4-7-20(15-23)17-36-30(38)24-12-5-13-26(28(24)31(36)39)35-14-6-10-22(18-35)29(37)33-16-27-34-25(19-40-27)21-8-2-1-3-9-21/h1-5,7-9,11-13,15,19,22H,6,10,14,16-18H2,(H,33,37).

What are the key properties of 1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide?

1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 45200225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).