2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide

C27H25N3O2S — CID 3862433

About 2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide

2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 3862433) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 3862433
• Molecular Formula: C27H25N3O2S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.17
• IUPAC Name: 2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide
• SMILES: C=C(C)c1ccccc1NC(=O)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1
• InChI: InChI=1S/C27H25N3O2S/c1-19(2)22-10-6-7-11-23(22)28-26(32)24-18-33-27(29-24)21-14-16-30(17-15-21)25(31)13-12-20-8-4-3-5-9-20/h3-11,18,21H,1,14-17H2,2H3,(H,28,32)
• InChIKey: MBZBJDZRTAWYFB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide (CID 3862433) is 2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide is C=C(C)c1ccccc1NC(=O)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1.

What is the InChIKey of 2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is MBZBJDZRTAWYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-19(2)22-10-6-7-11-23(22)28-26(32)24-18-33-27(29-24)21-14-16-30(17-15-21)25(31)13-12-20-8-4-3-5-9-20/h3-11,18,21H,1,14-17H2,2H3,(H,28,32).

What are the key properties of 2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide?

2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3862433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).