N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C26H26N6O2S3 — CID 3839267

About N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3839267) has the molecular formula C26H26N6O2S3 and a molecular weight of 550.74 g/mol. Its IUPAC name is N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3839267
• Molecular Formula: C26H26N6O2S3
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.13
• IUPAC Name: N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)Nc3cc(-c4cccs4)nn3C)cs2)CC1
• InChI: InChI=1S/C26H26N6O2S3/c1-3-13-36-25-18(6-4-10-27-25)26(34)32-11-8-17(9-12-32)24-28-20(16-37-24)23(33)29-22-15-19(30-31(22)2)21-7-5-14-35-21/h3-7,10,14-17H,1,8-9,11-13H2,2H3,(H,29,33)
• InChIKey: CJWCLZNBEBGQCA-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3839267) is N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)Nc3cc(-c4cccs4)nn3C)cs2)CC1.

What is the InChIKey of N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is CJWCLZNBEBGQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S3/c1-3-13-36-25-18(6-4-10-27-25)26(34)32-11-8-17(9-12-32)24-28-20(16-37-24)23(33)29-22-15-19(30-31(22)2)21-7-5-14-35-21/h3-7,10,14-17H,1,8-9,11-13H2,2H3,(H,29,33).

What are the key properties of N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 550.74 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3839267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).