N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide

C30H32N4O2S — CID 126347887

About N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide

N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide (PubChem CID 126347887) has the molecular formula C30H32N4O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
• PubChem CID: 126347887
• Molecular Formula: C30H32N4O2S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.22
• IUPAC Name: N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
• SMILES: O=C(NN=C1CCN(Cc2ccccc2)CC1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1
• InChI: InChI=1S/C30H32N4O2S/c35-28-22-37-30(34(28)20-15-23-7-3-1-4-8-23)26-13-11-25(12-14-26)29(36)32-31-27-16-18-33(19-17-27)21-24-9-5-2-6-10-24/h1-14,30H,15-22H2,(H,32,36)/t30-/m0/s1
• InChIKey: CAVQZGNBWDCTKS-PMERELPUSA-N
• XLogP: 4.89
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?

The IUPAC name of N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide (CID 126347887) is N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide.

What is the SMILES notation for N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?

The canonical SMILES for N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide is O=C(NN=C1CCN(Cc2ccccc2)CC1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1.

What is the InChIKey of N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?

The InChIKey is CAVQZGNBWDCTKS-PMERELPUSA-N. The full InChI is InChI=1S/C30H32N4O2S/c35-28-22-37-30(34(28)20-15-23-7-3-1-4-8-23)26-13-11-25(12-14-26)29(36)32-31-27-16-18-33(19-17-27)21-24-9-5-2-6-10-24/h1-14,30H,15-22H2,(H,32,36)/t30-/m0/s1.

What are the key properties of N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide?

N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide has a molecular weight of 512.68 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-benzylpiperidin-4-ylidene)amino]-4-[(2S)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide is sourced from PubChem (CID 126347887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).