methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate

C23H26N4O4S3 — CID 3280781

About methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate

methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate (PubChem CID 3280781) has the molecular formula C23H26N4O4S3 and a molecular weight of 518.69 g/mol. Its IUPAC name is methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate
• PubChem CID: 3280781
• Molecular Formula: C23H26N4O4S3
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.11
• IUPAC Name: methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate
• SMILES: C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)N3CCSC3C(=O)OC)cs2)CC1
• InChI: InChI=1S/C23H26N4O4S3/c1-3-12-32-19-16(5-4-8-24-19)20(28)26-9-6-15(7-10-26)18-25-17(14-34-18)21(29)27-11-13-33-22(27)23(30)31-2/h3-5,8,14-15,22H,1,6-7,9-13H2,2H3
• InChIKey: KFBJMYLMQMRSHO-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 92.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
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 methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate?

The IUPAC name of methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate (CID 3280781) is methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate.

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

The canonical SMILES for methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate is C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)N3CCSC3C(=O)OC)cs2)CC1.

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

The InChIKey is KFBJMYLMQMRSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S3/c1-3-12-32-19-16(5-4-8-24-19)20(28)26-9-6-15(7-10-26)18-25-17(14-34-18)21(29)27-11-13-33-22(27)23(30)31-2/h3-5,8,14-15,22H,1,6-7,9-13H2,2H3.

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

methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate has a molecular weight of 518.69 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 3280781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).