2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide

C28H31N3O3S — CID 72531405

About 2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide

2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 72531405) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 72531405
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: 2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
• SMILES: CC=CCCC(=O)N1CCC(c2nc(C(=O)Nc3cc(OC)ccc3-c3ccccc3)cs2)CC1
• InChI: InChI=1S/C28H31N3O3S/c1-3-4-6-11-26(32)31-16-14-21(15-17-31)28-30-25(19-35-28)27(33)29-24-18-22(34-2)12-13-23(24)20-9-7-5-8-10-20/h3-5,7-10,12-13,18-19,21H,6,11,14-17H2,1-2H3,(H,29,33)
• InChIKey: HTLZZFJZMIKSBJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide (CID 72531405) is 2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide is CC=CCCC(=O)N1CCC(c2nc(C(=O)Nc3cc(OC)ccc3-c3ccccc3)cs2)CC1.

What is the InChIKey of 2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is HTLZZFJZMIKSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-3-4-6-11-26(32)31-16-14-21(15-17-31)28-30-25(19-35-28)27(33)29-24-18-22(34-2)12-13-23(24)20-9-7-5-8-10-20/h3-5,7-10,12-13,18-19,21H,6,11,14-17H2,1-2H3,(H,29,33).

What are the key properties of 2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?

2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-hex-4-enoylpiperidin-4-yl)-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 72531405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).