N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C26H28N4O2S2 — CID 3860646

About N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3860646) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3860646
• Molecular Formula: C26H28N4O2S2
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.17
• IUPAC Name: N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)NCc3cccc(C)c3)cs2)CC1
• InChI: InChI=1S/C26H28N4O2S2/c1-3-14-33-25-21(8-5-11-27-25)26(32)30-12-9-20(10-13-30)24-29-22(17-34-24)23(31)28-16-19-7-4-6-18(2)15-19/h3-8,11,15,17,20H,1,9-10,12-14,16H2,2H3,(H,28,31)
• InChIKey: CEORZPTUCXVCGE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3860646) is N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)NCc3cccc(C)c3)cs2)CC1.

What is the InChIKey of N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is CEORZPTUCXVCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-3-14-33-25-21(8-5-11-27-25)26(32)30-12-9-20(10-13-30)24-29-22(17-34-24)23(31)28-16-19-7-4-6-18(2)15-19/h3-8,11,15,17,20H,1,9-10,12-14,16H2,2H3,(H,28,31).

What are the key properties of N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 492.67 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3860646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).