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

C26H32N4O4S2 — CID 3604242

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

propan-2-yl 1-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 3604242) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is propan-2-yl 1-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 3604242
• Molecular Formula: C26H32N4O4S2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.19
• IUPAC Name: propan-2-yl 1-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
• SMILES: C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)N3CCCC3C(=O)OC(C)C)cs2)CC1
• InChI: InChI=1S/C26H32N4O4S2/c1-4-15-35-23-19(7-5-11-27-23)24(31)29-13-9-18(10-14-29)22-28-20(16-36-22)25(32)30-12-6-8-21(30)26(33)34-17(2)3/h4-5,7,11,16-18,21H,1,6,8-10,12-15H2,2-3H3
• InChIKey: OQKATRWAEQZAEG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 92.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of propan-2-yl 1-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 3604242) is propan-2-yl 1-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for propan-2-yl 1-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate is C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)N3CCCC3C(=O)OC(C)C)cs2)CC1.

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

The InChIKey is OQKATRWAEQZAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S2/c1-4-15-35-23-19(7-5-11-27-23)24(31)29-13-9-18(10-14-29)22-28-20(16-36-22)25(32)30-12-6-8-21(30)26(33)34-17(2)3/h4-5,7,11,16-18,21H,1,6,8-10,12-15H2,2-3H3.

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

propan-2-yl 1-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 528.70 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 3604242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).